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-Co-N (272 entries found)
Displaying 50 entries out of 163 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-760 Fe3S 4 16 orthorhombic Pnma [62] -0.095 0.159 AGA search 1.69 1.67 a -0.30 -0.05 0.25 . . DFT MS
MMD-771 Co3S 4 16 orthorhombic Pnma [62] -0.009 0.249 AGA search 0.63 0.67 a -0.70 0.18 0.88 . . DFT MS
MMD-798 Fe3S 4 16 orthorhombic Pnma [62] -0.095 0.159 AGA search 1.69 1.67 a -0.28 -0.09 0.19 . . DFT MS
MMD-817 Fe3B 4 16 orthorhombic Pnma [62] 0.115 0.350 AGA search 1.74 1.72 a -0.69 0.68 1.36 . . DFT MS
MMD-818 Fe3B 4 16 orthorhombic Pnma [62] -0.071 0.163 AGA search 1.73 1.76 a -1.44 -0.58 0.86 . . DFT MS
MMD-820 Fe3C 4 16 orthorhombic Pnma [62] 0.495 0.495 AGA search 1.87 1.85 a -0.73 1.06 1.80 . . DFT MS
MMD-821 Fe3C 4 16 orthorhombic Pnma [62] 0.545 0.545 AGA search 1.77 1.59 a -1.58 0.15 1.73 . . DFT MS
MMD-822 Fe3C 4 16 orthorhombic Pnma [62] 0.352 0.352 AGA search 1.78 1.82 a -1.16 0.30 1.47 . . DFT MS
MMD-831 Fe3P 4 16 orthorhombic Pnma [62] -0.280 0.077 AGA search 1.42 1.45 a -0.30 -0.12 0.18 . . DFT MS
MMD-833 Co3P 4 16 orthorhombic Pnma [62] -0.291 0.096 AGA search 0.55 0.59 a -0.37 -0.01 0.36 . . DFT MS
MMD-909 Mn3N4 4 28 orthorhombic Pnma [62] -0.126 0.120 MP 0.45 0.56 a -0.10 0.09 0.18 . . DFT mp-1080204
MMD-934 Mn4Al9 12 156 orthorhombic Pnma [62] -0.224 0.042 MP 0.44 0.35 . . . . . . DFT mp-1212295
MMD-971 Mn7C3 4 40 orthorhombic Pnma [62] -0.100 0 (stable) MP 0.01 0.01 . . . . . . DFT mp-21256
MMD-973 MnAs 4 8 orthorhombic Pnma [62] -0.242 0 (stable) MP 0.91 0.74 a -0.24 0.25 0.49 . . DFT mp-22240
MMD-978 MnP 4 8 orthorhombic Pnma [62] -0.607 0 (stable) MP 0.69 0.67 a -1.53 -0.95 0.58 . . DFT mp-2662
MMD-1006 Mn11Ge8 4 76 orthorhombic Pnma [62] -0.080 0.009 MP 1.37 1.19 c 0.00 0.00 0.00 . . DFT mp-654223
MMD-1015 MnB 4 8 orthorhombic Pnma [62] -0.490 0 (stable) MP 0.93 1.29 a -0.40 0.44 0.84 . . DFT mp-8365
MMD-1034 FeP 4 8 orthorhombic Pnma [62] -0.602 0 (stable) MP 0.20 0.21 c 0.02 0.01 -0.00 . . DFT mp-1005
MMD-1059 FeSe 4 8 orthorhombic Pnma [62] -0.082 0.186 MP 1.19 0.86 b 3.68 -0.01 -3.69 . . DFT mp-1078538
MMD-1062 FeSe 4 8 orthorhombic Pnma [62] -0.062 0.207 MP 1.11 0.83 b 16.82 -38.31 -55.13 . . DFT mp-1078945
MMD-1186 FeB 4 8 orthorhombic Pnma [62] -0.376 0.009 MP 0.58 0.85 a -0.06 0.32 0.38 . . DFT mp-20787
MMD-1193 FeS 4 8 orthorhombic Pnma [62] -0.286 0.223 MP 0.00 0.00 . . . . . . DFT mp-21410
MMD-1197 Fe7C3 4 40 orthorhombic Pnma [62] 0.021 0.021 MP 1.20 1.53 a -0.26 0.26 0.53 . . DFT mp-21717
MMD-1219 FeAs 4 8 orthorhombic Pnma [62] -0.182 0 (stable) MP 0.27 0.23 c 0.31 0.40 0.09 . . DFT mp-427
MMD-1222 Fe3C 4 16 orthorhombic Pnma [62] 0.020 0.020 MP 1.39 1.70 c 0.24 1.01 0.77 . . DFT mp-510623
MMD-1246 Fe3C 4 16 orthorhombic Pnma [62] 0.083 0.083 MP 1.42 1.60 b 0.12 -0.63 -0.75 . . DFT mp-613523
MMD-1277 Fe7Se3 4 40 orthorhombic Pnma [62] 0.103 0.264 MP 1.74 1.44 c 0.02 1.24 1.22 . . DFT mp-952967
MMD-1278 Fe3B 4 16 orthorhombic Pnma [62] -0.218 0.016 MP 1.51 1.80 b 0.15 -0.32 -0.48 . . DFT mp-973682
MMD-1313 Y3Co 4 16 orthorhombic Pnma [62] -0.138 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1105598
MMD-1382 Co2Si 4 12 orthorhombic Pnma [62] -0.451 0 (stable) MP 0.23 0.25 b -0.12 -0.21 -0.09 . . DFT mp-19905
MMD-1383 Co3B 4 16 orthorhombic Pnma [62] -0.192 0.012 MP 0.89 1.11 a -0.92 -0.29 0.62 . . DFT mp-20373
MMD-1387 CoB 4 8 orthorhombic Pnma [62] -0.409 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-20857
MMD-1389 Co3C 4 16 orthorhombic Pnma [62] 0.087 0.087 MP 0.78 0.99 b 0.18 -0.62 -0.81 . . DFT mp-20925
MMD-1392 Co2P 4 12 orthorhombic Pnma [62] -0.517 0 (stable) MP 0.12 0.14 c 0.06 0.12 0.06 . . DFT mp-22204
MMD-1394 CoP 4 8 orthorhombic Pnma [62] -0.588 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-22270
MMD-1407 Sc3Co 8 32 orthorhombic Pnma [62] -0.213 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-27162
MMD-1425 CoAs 4 8 orthorhombic Pnma [62] -0.263 0 (stable) MP 0.07 0.06 b -0.08 -0.14 -0.06 . . DFT mp-583
MMD-1471 NiGe 4 8 orthorhombic Pnma [62] -0.298 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1099
MMD-1475 NiS2 4 12 orthorhombic Pnma [62] -0.205 0.094 MP 0.00 0.00 . . . . . . DFT mp-1103643
MMD-1478 Y3Ni 4 16 orthorhombic Pnma [62] -0.243 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1105633
MMD-1479 SiNi2 4 12 orthorhombic Pnma [62] -0.544 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1118
MMD-1511 NiP 20 40 orthorhombic Pnma [62] -0.428 0.026 MP 0.00 0.00 . . . . . . DFT mp-1199085
MMD-1539 YNi 4 8 orthorhombic Pnma [62] -0.438 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1364
MMD-1552 Ni2Ge 4 12 orthorhombic Pnma [62] -0.288 0.004 MP 0.00 0.00 . . . . . . DFT mp-17383
MMD-1560 Ni3B 4 16 orthorhombic Pnma [62] -0.259 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2058
MMD-1593 SiNi 4 8 orthorhombic Pnma [62] -0.493 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-351
MMD-1617 Al3Ni 4 16 orthorhombic Pnma [62] -0.407 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-622209
MMD-1619 Ni4B3 4 28 orthorhombic Pnma [62] -0.282 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-640067
MMD-1687 Zr3N4 4 28 orthorhombic Pnma [62] -1.547 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-277
MMD-1732 ScCoGe 4 12 orthorhombic Pnma [62] -0.720 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1095261
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: