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-B-C (3 entries found)
Displaying 50 entries out of 73 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-837 Ni 2 2 trigonal P-3m1 [164] 0.626 0.626 MP 0.69 0.23 . . . . . . DFT mp-1014111
MMD-852 Cu 6 6 trigonal P-3m1 [164] 0.159 0.159 MP 0.00 0.00 . . . . . . DFT mp-1120774
MMD-890 Mn3N2 1 5 trigonal P-3m1 [164] -0.077 0.197 MP 0.40 0.50 c 0.11 . . . . DFT mp-1001117
MMD-936 Ti5Mn7 1 12 trigonal P-3m1 [164] -0.237 0.014 MP 0.07 0.06 . . . . . . DFT mp-1217189
MMD-940 MnPt2 1 3 trigonal P-3m1 [164] -0.194 0.153 MP 1.51 1.14 c 4.58 . . . . DFT mp-1221567
MMD-946 Mn2N 1 3 trigonal P-3m1 [164] -0.196 0.069 MP 1.54 1.77 c 0.97 . . . . DFT mp-1221793
MMD-1118 Nb19Fe20 1 39 trigonal P-3m1 [164] -0.128 0 (stable) MP 0.66 0.53 . . . . . . DFT mp-1221162
MMD-1122 Fe2Pt 1 3 trigonal P-3m1 [164] 0.113 0.273 MP 1.84 1.73 c 6.59 . . . . DFT mp-1224692
MMD-1123 Fe2Ni 1 3 trigonal P-3m1 [164] 0.046 0.091 MP 1.90 1.93 c 1.21 . . . . DFT mp-1224697
MMD-1124 Fe2N 1 3 trigonal P-3m1 [164] 0.082 0.172 MP 1.30 1.57 ab plane -4.32 . . . . DFT mp-1224698
MMD-1127 GaFe2 1 3 trigonal P-3m1 [164] 0.096 0.237 MP 1.59 1.44 c 3.78 . . . . DFT mp-1224826
MMD-1151 Fe3Ge2 1 5 trigonal P-3m1 [164] 0.014 0.128 MP 1.02 0.87 ab plane -0.59 . . . . DFT mp-1225239
MMD-1205 Fe2Si 2 6 trigonal P-3m1 [164] -0.380 0.004 MP 0.68 0.73 ab plane -0.69 . . . . DFT mp-22787
MMD-1235 Fe3Se4 1 7 trigonal P-3m1 [164] -0.138 0.168 MP 0.77 0.50 c 5.20 . . . . DFT mp-569240
MMD-1268 FeS 2 4 trigonal P-3m1 [164] -0.247 0.262 MP 0.47 0.42 ab plane -4.40 . . . . DFT mp-849057
MMD-1350 ZnCo2 1 3 trigonal P-3m1 [164] 0.024 0.058 MP 1.02 1.00 c 1.49 . . . . DFT mp-1215431
MMD-1353 NbCo3 6 24 trigonal P-3m1 [164] -0.101 0.077 MP 0.54 0.50 . . . . . . DFT mp-1220660
MMD-1458 AlNi2 2 6 trigonal P-3m1 [164] -0.493 0.027 MP 0.00 0.00 . . . . . . DFT mp-1025044
MMD-1461 Al3Ni2 1 5 trigonal P-3m1 [164] -0.614 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1057
MMD-1481 Ga3Ni2 1 5 trigonal P-3m1 [164] -0.389 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-11397
MMD-1528 GaNi2 1 3 trigonal P-3m1 [164] -0.085 0.240 MP 0.00 0.00 . . . . . . DFT mp-1224858
MMD-1666 ZrN2 1 3 trigonal P-3m1 [164] 0.072 1.275 MP 0.00 0.00 . . . . . . DFT mp-1008600
MMD-1672 ZrN 2 4 trigonal P-3m1 [164] -1.693 0.053 MP 0.00 0.00 . . . . . . DFT mp-1014160
MMD-1695 Al(CoSi)2 1 5 trigonal P-3m1 [164] -0.534 . MP 0.00 0.00 . . . . . . DFT mp-10010
MMD-1710 Nb2CoS4 1 7 trigonal P-3m1 [164] -0.566 . MP 0.00 0.00 . . . . . . DFT mp-1025350
MMD-1857 NbAlCo4 2 12 trigonal P-3m1 [164] -0.210 . MP 0.33 0.32 . . . . . . DFT mp-1220480
MMD-1940 Zr(CoN)2 1 5 trigonal P-3m1 [164] -0.468 . MP 0.24 0.27 c 0.31 . . . . DFT mp-1247441
MMD-2068 Fe2SiS4 2 14 trigonal P-3m1 [164] -0.380 . MP 0.00 0.00 . . . . . . DFT mp-1024054
MMD-2080 Ga2Fe2S5 1 9 trigonal P-3m1 [164] -0.415 . MP 0.82 0.50 c 1.14 . . . . DFT mp-1079795
MMD-2119 Ti2FeSe4 4 28 trigonal P-3m1 [164] -0.889 . MP 0.33 0.20 . . . . . . DFT mp-1192831
MMD-2163 ZrNbFe4 2 12 trigonal P-3m1 [164] -0.202 . MP 0.99 0.82 . . . . . . DFT mp-1215290
MMD-2164 ZrTiFe4 2 12 trigonal P-3m1 [164] -0.281 . MP 0.97 0.82 . . . . . . DFT mp-1215291
MMD-2190 Y2Fe4Si9 1 15 trigonal P-3m1 [164] -0.345 . MP 0.00 0.00 . . . . . . DFT mp-1216145
MMD-2209 TiNbFe4 2 12 trigonal P-3m1 [164] -0.214 . MP 0.66 0.60 . . . . . . DFT mp-1216848
MMD-2223 NbAlFe4 2 12 trigonal P-3m1 [164] -0.181 . MP 0.89 0.81 . . . . . . DFT mp-1220454
MMD-2225 NbFe4Si 2 12 trigonal P-3m1 [164] -0.085 . MP 0.89 0.83 . . . . . . DFT mp-1220510
MMD-2229 Nb2FeS4 1 7 trigonal P-3m1 [164] -0.907 . MP 0.00 0.00 . . . . . . DFT mp-1220734
MMD-2258 CrFeS2 1 4 trigonal P-3m1 [164] -0.370 . MP 0.23 0.21 . . . . . . DFT mp-1226240
MMD-2304 Zr(FeN)2 1 5 trigonal P-3m1 [164] -0.546 . MP 0.00 0.00 . . . . . . DFT mp-1246166
MMD-2318 Fe2CuN2 1 5 trigonal P-3m1 [164] 0.103 . MP 0.00 0.00 . . . . . . DFT mp-1246758
MMD-2344 Ga2FeS4 1 7 trigonal P-3m1 [164] -0.519 . MP 0.57 0.32 ab plane -5.95 . . . . DFT mp-20793
MMD-2548 MnNiSe2 1 4 trigonal P-3m1 [164] -0.221 . MP 0.75 0.57 c 0.43 . . . . DFT mp-1221348
MMD-2574 MnCoSe2 1 4 trigonal P-3m1 [164] -0.159 . MP 0.58 0.46 ab plane -1.04 . . . . DFT mp-1221754
MMD-2585 Mn2FeSe3 1 6 trigonal P-3m1 [164] -0.033 . MP 1.71 1.30 c 1.51 . . . . DFT mp-1221940
MMD-2609 FeNiS2 1 4 trigonal P-3m1 [164] -0.257 . MP 0.29 0.26 c 2.14 . . . . DFT mp-1224903
MMD-2614 FeCoSe2 1 4 trigonal P-3m1 [164] -0.066 . MP 0.31 0.25 c 1.81 . . . . DFT mp-1224966
MMD-2616 FeCoS2 1 4 trigonal P-3m1 [164] -0.268 . MP 0.00 0.00 . . . . . . DFT mp-1224971
MMD-2643 CoNiAs2 1 4 trigonal P-3m1 [164] -0.245 . MP 0.00 0.00 . . . . . . DFT mp-1226009
MMD-2645 CoNiSe2 1 4 trigonal P-3m1 [164] -0.179 . MP 0.00 0.00 . . . . . . DFT mp-1226013
MMD-2669 Mn2NiN2 1 5 trigonal P-3m1 [164] 0.074 . MP 0.00 0.00 . . . . . . DFT mp-1245477
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:
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