Database statistics:

A total of 3,826 entries, including 300+ Fe-based rare-earth-free magnets discovered through our adaptive genetic algorithm (AGA) searches, are registered in our database. Data statistics are summarized here.

Phase diagrams:

Binary phases: Fe-N (38 entries), Fe-S (45 entries), Fe-Si (47 entries), Co-N (183 entries), Zr-Co (42 entries), among others.
Ternary phases: Fe-Co-N (272 entries), Fe-Co-S (34 entries), Zr-Co-B (50 entries), Zr-Co-C (55 entries), Zr-Co-N (79 entries), among others.

Benchmark test:

Benchmark results are summarized here, where we compare theoretical and experimental values.
random selection: V-Cr-Fe (3 entries found)
Displaying 39 entries out of 39 entries found.
Crystallographic data Sstructural stability [Footnotes] Magnetic properties [Footnotes, magnetic units] Methods References
Materials ID Formula Formula units per cell Atomic sites per cell Crystal system Space group [Number] Formation energy (eV/atom) Energy relative to convex hull (eV/atom) Structure search Averaged magnetic moment (μB/atom) Magnetic polarization, Js (T) Magnetic easy axis Magnetic anisotropy constants:
Ka-c, Kb-c, Kb-a, Kd-a (MJ/m3)		 Curie temperature, TC (K) Methods References
MMD-704 Ti2(FeCo)3 3 24 hexagonal P-6m2 [187] -0.228 0.120 AGA search 0.97 0.90 . . . . . . DFT DOI link
MMD-713 Nb2(FeCo)3 3 24 hexagonal P-6m2 [187] -0.130 0.031 AGA search 0.79 0.73 . . . . . . DFT DOI link
MMD-739 FeSi 1 2 hexagonal P-6m2 [187] -0.334 0.177 AGA search 0.35 0.36 c 0.74 . . . . DFT DOI link
MMD-937 MnZn3 1 4 hexagonal P-6m2 [187] 0.064 0.083 MP 0.61 0.51 ab plane -1.13 . . . . DFT mp-1221532
MMD-938 MnZn 1 2 hexagonal P-6m2 [187] 0.177 0.190 MP 1.19 1.04 ab plane -1.05 . . . . DFT mp-1221543
MMD-942 MnGa 1 2 hexagonal P-6m2 [187] -0.011 0.098 MP 0.96 0.84 c 0.33 . . . . DFT mp-1221639
MMD-948 Mn3Ga 1 4 hexagonal P-6m2 [187] 0.059 0.113 MP 0.38 0.37 c 0.94 . . . . DFT mp-1221828
MMD-1119 MnFe3 1 4 hexagonal P-6m2 [187] 0.056 0.056 MP 0.00 0.00 . . . . . . DFT mp-1221628
MMD-1132 GaFe 1 2 hexagonal P-6m2 [187] -0.046 0.125 MP 1.02 0.90 c 4.55 . . . . DFT mp-1224926
MMD-1147 Fe3Ge2 1 5 hexagonal P-6m2 [187] -0.070 0.043 MP 1.14 0.97 ab plane -0.50 . . . . DFT mp-1225197
MMD-1152 Fe7Ge4 1 11 hexagonal P-6m2 [187] -0.057 0.054 MP 1.17 1.05 ab plane -0.34 . . . . DFT mp-1225358
MMD-1332 ZnCo 1 2 hexagonal P-6m2 [187] 0.041 0.091 MP 0.70 0.66 ab plane -0.60 . . . . DFT mp-1187978
MMD-1356 CoMo 1 2 hexagonal P-6m2 [187] 0.202 0.243 MP 0.23 0.20 c 0.44 . . . . DFT mp-1226002
MMD-1362 Co7Ge4 1 11 hexagonal P-6m2 [187] -0.085 0.061 MP 0.34 0.32 c 0.28 . . . . DFT mp-1226096
MMD-1364 Co3Pt 1 4 hexagonal P-6m2 [187] 0.036 0.127 MP 1.37 1.28 c 3.30 . . . . DFT mp-1226436
MMD-1365 Co3Ge2 1 5 hexagonal P-6m2 [187] -0.095 0.066 MP 0.43 0.39 ab plane -1.13 . . . . DFT mp-1226445
MMD-1367 Co3Ni 1 4 hexagonal P-6m2 [187] -0.003 0.022 MP 1.41 1.49 c 0.24 . . . . DFT mp-1226559
MMD-1393 Co2As 1 3 hexagonal P-6m2 [187] 0.095 0.270 MP 0.55 0.52 c 0.46 . . . . DFT mp-22210
MMD-1495 CuNi 1 2 hexagonal P-6m2 [187] 0.033 0.033 MP 0.00 0.00 . . . . . . DFT mp-1184069
MMD-1521 Ni7Ge4 1 11 hexagonal P-6m2 [187] -0.251 0.046 MP 0.00 0.00 . . . . . . DFT mp-1219818
MMD-1671 ZrB 2 4 hexagonal P-6m2 [187] -0.431 0.334 MP 0.00 0.00 . . . . . . DFT mp-1014138
MMD-1841 YAlCo4 1 6 hexagonal P-6m2 [187] -0.252 . MP 0.74 0.61 . . . . . . DFT mp-1215955
MMD-2246 Fe2SeS 1 4 hexagonal P-6m2 [187] -0.113 . MP 0.96 0.78 c 1.50 . . . . DFT mp-1225163
MMD-2425 NbFeB 1 3 hexagonal P-6m2 [187] -0.159 . MP 0.00 0.00 . . . . . . DFT mp-7705
MMD-2535 YFeNi4 1 6 hexagonal P-6m2 [187] -0.248 . MP 0.67 0.56 ab plane -0.71 . . . . DFT mp-1215961
MMD-2587 Mn3Fe3Ge2 1 8 hexagonal P-6m2 [187] -0.056 . MP 1.32 1.29 ab plane -1.43 . . . . DFT mp-1222054
MMD-2689 CoNiN 1 3 hexagonal P-6m2 [187] 0.154 . MP 0.00 0.00 . . . . . . DFT mp-1246020
MMD-2914 Mn6GaGe 1 8 hexagonal P-6m2 [187] 0.007 . MP 1.12 1.08 . . . . . . DFT mp-1221938
MMD-2922 Mn4Ga3Cu2 2 18 hexagonal P-6m2 [187] 0.021 . MP 1.08 0.93 . . . . . . DFT mp-1222076
MMD-3188 YNiAs 1 3 hexagonal P-6m2 [187] -1.054 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1206718
MMD-3247 Ti3AlNi12 1 16 hexagonal P-6m2 [187] -0.473 . MP 0.00 0.00 . . . . . . DFT mp-1217197
MMD-3251 Ti2NbNi9 4 48 hexagonal P-6m2 [187] -0.399 . MP 0.00 0.00 . . . . . . DFT mp-1217555
MMD-3252 Ti2VNi9 4 48 hexagonal P-6m2 [187] -0.381 . MP 0.06 0.06 . . . . . . DFT mp-1217583
MMD-3291 Ga2Ni7Ge2 1 11 hexagonal P-6m2 [187] -0.278 . MP 0.00 0.00 . . . . . . DFT mp-1224913
MMD-3314 AlNi4As3 1 8 hexagonal P-6m2 [187] -0.310 . MP 0.00 0.00 . . . . . . DFT mp-1228845
MMD-3315 AlNi2As 1 4 hexagonal P-6m2 [187] -0.345 . MP 0.00 0.00 . . . . . . DFT mp-1228849
MMD-3605 CrC 1 2 hexagonal P-6m2 [187] -0.093 0.052 MP 0.00 0.00 . . . . . . DFT mp-1018050
MMD-3657 CrN 1 2 hexagonal P-6m2 [187] -0.531 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1183691
MMD-3784 CrCo3 1 4 hexagonal P-6m2 [187] 0.074 0.084 MP 0.69 0.74 . . . . . . DFT mp-1226209
Footnotes:
  1. Formation energy:
    We perform DFT calculations to calculate the total enegies of all the structures. The formation energy is computed with respect to a linear combination of the total energies of reference elemental phases. When the formation energies are plotted as a function of chemical composition, a set of stable compounds forms a convex hull, which represents a boundary (theoretical lower limit) in a compositional phase diagram. Metastable compounds lie above the hull, and the energy relative to the hull (distance to the hull) is a useful quantity to examine the metastability of a new compound. The lower the formation energy above the convex hull, the more likely it is for the material to exist.
  2. Magnetic anisotropy constants:
    Magnetic anisotropy constant, Ka-c, is defined as Ka-c = Ea-Ec, where Ea and Ec are the total energies per volume for the magnetization oriented along the crystallographic a and c axes, respectively. Similarly, Kb-c and Kb-a are defined as Kb-c = Eb-Ec and Kb-a = Eb-Ea, respectively. For cubic crystal systems, magnetic anisotropy constant is calculated as Kd-a = Ed-Ea, where Ed is the total energy per volume for the magnetization oriented along the body-diagonal direction of the unit cell.
Collaborative PIs:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: