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: Fe-S (45 entries found)
Displaying 50 entries out of 55 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-961 Mn2P 3 9 hexagonal P-62m [189] -0.498 0 (stable) MP 1.16 1.16 ab plane -0.41 . . . . DFT mp-1849
MMD-1267 Fe2P 3 9 hexagonal P-62m [189] -0.461 0 (stable) MP 0.99 1.03 c 2.00 . . . . DFT mp-778
MMD-1308 Co2As 3 9 hexagonal P-62m [189] -0.083 0.092 MP 0.38 0.36 c 1.00 . . . . DFT mp-1079254
MMD-1372 Co2P 3 9 hexagonal P-62m [189] -0.496 0.020 MP 0.36 0.39 c 0.85 . . . . DFT mp-13446
MMD-1379 Co2As 12 36 hexagonal P-62m [189] -0.094 0.082 MP 0.29 0.28 . . . . . . DFT mp-18206
MMD-1565 Ni2P 3 9 hexagonal P-62m [189] -0.469 0.000 MP 0.00 0.00 . . . . . . DFT mp-21167
MMD-1729 ZrGaCo 3 9 hexagonal P-62m [189] -0.552 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1079246
MMD-1793 Nb2Co4P3 4 36 hexagonal P-62m [189] -0.785 . MP 0.20 0.19 . . . . . . DFT mp-1200248
MMD-1802 CrCoAs 3 9 hexagonal P-62m [189] -0.146 . MP 1.06 0.95 . . . . . . DFT mp-1206397
MMD-1833 Zr5Co19P12 1 36 hexagonal P-62m [189] -0.895 0 (stable) MP 0.23 0.22 . . . . . . DFT mp-1215734
MMD-1846 Y5Co19P12 1 36 hexagonal P-62m [189] -0.889 0 (stable) MP 0.21 0.19 . . . . . . DFT mp-1216287
MMD-1946 Zr6Al2Co 1 9 hexagonal P-62m [189] -0.350 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-12760
MMD-1947 TiCoSi 3 9 hexagonal P-62m [189] -0.791 . MP 0.00 0.00 . . . . . . DFT mp-15657
MMD-1953 Zr2Co4P3 4 36 hexagonal P-62m [189] -1.035 0 (stable) MP 0.05 0.05 . . . . . . DFT mp-18133
MMD-1972 Zr6Ga2Co 1 9 hexagonal P-62m [189] -0.416 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-22167
MMD-1976 TiCoGe 3 9 hexagonal P-62m [189] -0.592 0 (stable) MP 0.08 0.07 . . . . . . DFT mp-22769
MMD-1979 Zr6CoAs2 1 9 hexagonal P-62m [189] -0.743 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-29135
MMD-2082 TiFeP 3 9 hexagonal P-62m [189] -1.039 . MP 0.00 0.00 . . . . . . DFT mp-1080486
MMD-2083 Zr6Ga2Fe 1 9 hexagonal P-62m [189] -0.381 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1080526
MMD-2084 NbFeB 3 9 hexagonal P-62m [189] -0.571 0 (stable) MP 0.13 0.14 . . . . . . DFT mp-1080817
MMD-2087 VFeAs 3 9 hexagonal P-62m [189] -0.313 . MP 0.44 0.40 . . . . . . DFT mp-1095040
MMD-2089 TiFeAs 3 9 hexagonal P-62m [189] -0.664 0 (stable) MP 0.39 0.33 . . . . . . DFT mp-1095148
MMD-2102 Zr6Al2Fe 1 9 hexagonal P-62m [189] -0.314 . MP 0.00 0.00 . . . . . . DFT mp-11038
MMD-2137 CrFeAs 3 9 hexagonal P-62m [189] -0.083 . MP 0.69 0.62 . . . . . . DFT mp-1206083
MMD-2433 ScFeGe 3 9 hexagonal P-62m [189] -0.558 0 (stable) MP 0.60 0.43 . . . . . . DFT mp-9549
MMD-2476 CoNiAs 3 9 hexagonal P-62m [189] -0.123 . MP 0.00 0.00 . . . . . . DFT mp-1079542
MMD-2477 MnNiAs 3 9 hexagonal P-62m [189] -0.224 0 (stable) MP 1.13 0.98 c 0.41 . . . . DFT mp-1079845
MMD-2478 FeNiP 3 9 hexagonal P-62m [189] -0.466 . MP 0.42 0.44 ab plane -0.83 . . . . DFT mp-1080653
MMD-2501 CoNiP 3 9 hexagonal P-62m [189] -0.476 . MP 0.00 0.00 . . . . . . DFT mp-1206541
MMD-2649 CoNiP 3 9 hexagonal P-62m [189] -0.566 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1226037
MMD-2762 MnFeAs 3 9 hexagonal P-62m [189] -0.170 0 (stable) MP 1.42 1.27 ab plane -0.18 . . . . DFT mp-4238
MMD-2794 MnNiP 3 9 hexagonal P-62m [189] -0.536 0 (stable) MP 0.78 0.80 c 0.00 . . . . DFT mp-975423
MMD-2813 ScMnGe 3 9 hexagonal P-62m [189] -0.558 0 (stable) MP 0.71 0.51 . . . . . . DFT mp-1079729
MMD-2814 TiMnAs 3 9 hexagonal P-62m [189] -0.381 . MP 0.97 0.71 . . . . . . DFT mp-1079806
MMD-2834 Zr2Mn4P3 4 36 hexagonal P-62m [189] -0.873 0 (stable) MP 0.77 0.65 . . . . . . DFT mp-1196264
MMD-2842 TiMnAs 3 9 hexagonal P-62m [189] -0.635 0 (stable) MP 0.22 0.18 . . . . . . DFT mp-1205741
MMD-2847 TiMnP 3 9 hexagonal P-62m [189] -1.014 0 (stable) MP 0.18 0.17 . . . . . . DFT mp-1206854
MMD-2927 Mn10(SiGe)3 1 16 hexagonal P-62m [189] -0.191 . MP 1.55 1.39 . . . . . . DFT mp-1222206
MMD-3055 MnNbSi 3 9 hexagonal P-62m [189] -0.561 0 (stable) MP 0.25 0.21 . . . . . . DFT mp-7829
MMD-3071 ScMnSi 3 9 hexagonal P-62m [189] -0.618 0 (stable) MP 0.70 0.52 . . . . . . DFT mp-9550
MMD-3073 MnNbGe 3 9 hexagonal P-62m [189] -0.319 0 (stable) MP 0.46 0.36 . . . . . . DFT mp-9951
MMD-3108 Ni6Ge2B 1 9 hexagonal P-62m [189] -0.299 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1078540
MMD-3109 ZrGaNi 3 9 hexagonal P-62m [189] -0.655 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1078832
MMD-3113 CrNiP 3 9 hexagonal P-62m [189] -0.498 0 (stable) MP 0.51 0.52 . . . . . . DFT mp-1079966
MMD-3116 Zr6Ga2Ni 1 9 hexagonal P-62m [189] -0.421 . MP 0.00 0.00 . . . . . . DFT mp-1080051
MMD-3261 Ni6Ge2P 1 9 hexagonal P-62m [189] -0.388 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1219800
MMD-3358 Zr6Al2Ni 1 9 hexagonal P-62m [189] -0.356 . MP 0.00 0.00 . . . . . . DFT mp-13092
MMD-3360 YAlNi 3 9 hexagonal P-62m [189] -0.605 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-13095
MMD-3402 TiGaNi 3 9 hexagonal P-62m [189] -0.546 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-30656
MMD-3406 Ti4Ga3Ni2 1 9 hexagonal P-62m [189] -0.445 . MP 0.00 0.00 . . . . . . DFT mp-30705
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: