FactSage Databases
Thermodynamic equilibrium calculations in FactSage require high-quality thermodynamic databases. FactSage databases contain comprehensive data for thousands of pure compounds and hundreds of solutions.
An overview of the databases available in FactSage 8.4 is provided below. For detailed information, including complete substance lists, please refer to the Database Documentation on the FactSage.com.
To ensure flexibility, databases are categorized by application (e.g., oxides, refractories, noble metal alloys). Our expert team will assist you in selecting the optimal database configuration tailored to your specific research needs. (e.g., Analyzing aluminum alloy oxidation: FTlite + FToxid + FactPS)
Compound Databases
Click any of the database nicknames below to review the full list of included substances.
| Nickname | Database Name | Features | Count of Pure Substances | Count of Phases |
|---|---|---|---|---|
| FactPS | FACT pure substances database | Pure Compounds (Gas, Liquid, Solid, and Aqueous Phases) | 5203 | 7373 |
| SGPS | SGTE pure subsstances database | Pure Compounds (Gas, Liquid, and Solid Phases) | 3927 | 5876 |
Compound and Solution Databases
Click any database nickname to view the available phase diagrams generated from it. This list provides a practical guideline for assessing the analytical capabilities for various chemical systems.
Please Note: Databases with an asterisk (*) are available only as a combined set within the "FACT Solution" package and cannot be acquired separately.
| Nickname | Database Name | Features | Count of Solution Phases |
|---|---|---|---|
| FToxid | FACT oxide database* | Solid solutions and molten slags composed of ~20 elemental oxides (including Al2O3, B2O3, CaO, Cr2O3, FeO, Fe2O3, Li2O, MgO, MnO, Na2O, SiO2, Ti2O3, ZrO2) Target Materials are Molten slag, glass, ceramics, and refractories. | 111 |
| FTsulf | FACT sulfide database* | Cu-Fe-Ni-Co-Cr-Mn-Pb-Zn-As-O-S system covering sulfides, liquid alloys, and alloys exhibiting BCC and FCC structures. | 19 |
| FTsalt | FACT salt database* | Liquid solutions (molten salts) and solid solutions composed of salts consisting of 27 types of cations (e.g., Li, Na, K, Rb, Al, Fe(II), Fe(III), Ni, Zn, etc.) and 10 types of anions (e.g., F, Cl, NO3, OH, CO3, SO4, etc.). | 97 |
| FThall | FACT database for Hall aluminum process* | Solutions and solid solutions containing cryolite, aluminum oxide, and other components. This database can be utilized for the thermodynamic analysis of aluminum smelting via the Hall-Héroult process. | 17 |
| FThelg | FACT aqueous (Helgeson) database* | Dilute aqueous solutions, utilizing the Extended Debye-Hückel (Davies) and standard Debye-Hückel equations for thermodynamic modeling. | 3 |
| FTpulp | FACT pulp and paper database* | Designed for pulp and paper industry applications, this database models alkali salts during black liquor combustion in recovery boilers. | 15 |
| FTOxCN | FACT high-T oxycarbonitride database* | Al-(Si-Ca-Mg-Fe-Na)-C-O-N-S system covering SiAlONs and related multi-component ceramic phases. | 9 |
| FTfrtz | FACT fertilizer database* | Optimized for chemical fertilizer development, this database comprehensive covers the three essential macro-nutrients (N, P, and K). | 17 |
| FTmisc | FACT sulfide, alloy, miscellaneous databases* | Covers liquid steel (Fe-based alloys with Cu, Sn, Pb, etc.), the Hg-Cd-Zn-Te system, and aqueous solution phases. | 23 |
| FTionx | FACT ionic organics database* | Ionic organics liquids | 8 |
| FTlite | FACT Al-alloy, Mg-Alloy and Ti-alloy databases | Al-, Mg-, and Ti-based solid and molten alloy systems. | 324 |
| FTnucl | FACT nuclear database for nuclear industry | Solid and Molten Alloys Featuring the (Th, U, Np, Pu, Am)-(Zr, Fe, Ru, Ba)-(Li, Na, K, Rb, Cs)-(C, N, O, I)-(He, Ne, Ar, Kr, Xe, Rn) System | 45 |
| FScopp | FactSage copper alloy database | Copper-Based Solid and Molten Alloys | 330 |
| FSlead | FactSage lead alloy database | Lead-Based Solid and Molten Alloys | 127 |
| FSstel | FactSage steel alloy database | Iron-Based Alloys, High-Entropy Alloys, and Neodymium Magnets | 186 |
| FTupsi | FactSage ultrapure silicon database | Silicon-Based Solid and Molten Alloys | 2 |
| SGsold | SGTE solder alloy database | Multi-Component Alloys: Ag, Au, Bi, Cu, In, Ni, Pb, Pd, Sb, Sn, and Zn Systems | 89 |
| SGTE | SGTE alloy database | This database covers 79 essential elements for both solid and molten alloys, making it the definitive first choice for simulating various systems such as steel, copper, precious metals, and rare-earth alloys. It enables efficient and accurate calculations to streamline your material development process. | 466 |
| SpMCBN | Spencer Group carbide-nitride-boride-silicide systems | Multi-Component Alloy Systems: (B, C, N, Si) + (Al, Ca, Co, Cr, Fe, Hf, Mg, Mn, Mo, Nb, Ni, Re, Sc, Ta, Tc, Ti, V, W, Y, Zr) | 156 |
| SGnobl | Noble Metal Alloy Database | Noble Metal Solid and Molten Alloys: Ag, Au, Ir, Os, Pd, Pt, Rh, and Ru Systems | 126 |
Thermodynamic Databases Developed by GTT-Technologies
As an expansion to the standard FactSage package, we offer specialized thermodynamic databases developed by GTT-Technologies.
AIMP and AIOQ Databases
The aiMP and aiOQ databases combine ab initio calculations based on Density Functional Theory (DFT) with advanced machine learning techniques.
While public platforms like the Materials Project and the Open Quantum Materials Database provide valuable ab inito calculation data—such as enthalpy of formation at 0 K—GTT-Technologies enhances this information. By utilizing machine learning models to estimate entropy at 298.15 K and Cp functions, they have successfully developed a thermodynamic database applicable to high-temperature ranges above 298.15 K.
Although the reliability may not match traditional CALPHAD databases optimized with experimental data (such as FactPS or SGPS), these databases serve as a powerful tool when exploring new substances not covered by conventional datasets. When utilizing these results for thermodynamic equilibrium calculations, careful evaluation is recommended, particularly for magnetic properties, which are not fully accounted for. For optimal precision, parameters can be adjusted when experimental data becomes available.
| Nickname | Database Name | Features | Count of Pure Substances |
|---|---|---|---|
| AIMP | ab initio Materials Project Ver 6.4 | Although the reliability is lower compared to FactPS and SGPS, this database features an exceptionally vast number of substances. It includes solution data specifically optimized for solid alloys with FCC, BCC, and HCP structures. | 136,854 |
| AIOQ | ab initio Open Quantum Materials Database Ver 6.4 | Provided as a set with AIMP. Although the reliability is lower compared to FactPS and SGPS, this database features an exceptionally vast number of substances. | 475,887 |
GTT Oxides Database
Systems that do not yield predictive results using the FToxid (FACT Oxide) database—such as the ZnO-P2O5 system—may be successfully analyzed using the GTOx database.| Nickname | Database Name | Features | Count of Solution Phases |
|---|---|---|---|
| GTOx | GTT Oxide Version 19 | Oxides, alloys, phosphates, sulfides, sulfates, carbonates, chlorides, and fluorides of Al-Ca-Co-Cr-Cu-Fe-Li-Mg-Mn-K-Na-Ni-Pb-Si-Sr-Ti-V-Zn. | 184 |
