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: Co-B (6 entries found)
Displaying 50 entries out of 113 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-855 Y 9 9 trigonal R-3m [166] 0.005 0.005 MP 0.00 0.00 . . . . . . DFT mp-1187739
MMD-856 Zn 9 9 trigonal R-3m [166] 0.004 0.004 MP 0.00 0.00 . . . . . . DFT mp-1187812
MMD-939 MnPt 3 6 trigonal R-3m [166] 0.013 0.355 MP 1.74 1.50 ab plane -5.01 . . . . DFT mp-1221545
MMD-941 MnZn3 3 12 trigonal R-3m [166] 0.095 0.114 MP 0.74 0.60 ab plane -1.06 . . . . DFT mp-1221570
MMD-944 Mn4Cu 3 15 trigonal R-3m [166] 0.141 0.141 MP 0.00 0.00 . . . . . . DFT mp-1221725
MMD-947 Mn4Ga 3 15 trigonal R-3m [166] 0.122 0.166 MP 0.00 0.00 . . . . . . DFT mp-1221812
MMD-949 Mn3Ga 3 12 trigonal R-3m [166] 0.116 0.171 MP 0.35 0.33 c 0.85 . . . . DFT mp-1221851
MMD-950 Mn3Ge 3 12 trigonal R-3m [166] 0.199 0.253 MP 0.25 0.23 ab plane -0.49 . . . . DFT mp-1222005
MMD-1004 MnGa 39 78 trigonal R-3m [166] -0.063 0.047 MP 1.22 0.97 . . . . . . DFT mp-636105
MMD-1032 MnS2 3 9 trigonal R-3m [166] -0.568 0 (stable) MP 0.99 0.48 ab plane -0.12 . . . . DFT mvc-14047
MMD-1075 Y2Fe17 3 57 trigonal R-3m [166] -0.014 0.021 MP 1.97 1.71 ab plane -1.57 . . . . DFT mp-1105569
MMD-1125 Fe3Pt 3 12 trigonal R-3m [166] 0.024 0.144 MP 2.11 1.86 c 4.47 . . . . DFT mp-1224766
MMD-1128 Fe3Ni 3 12 trigonal R-3m [166] 0.089 0.123 MP 2.02 2.09 c 1.39 . . . . DFT mp-1224827
MMD-1137 FeNi 3 6 trigonal R-3m [166] 0.002 0.071 MP 1.61 1.66 c 0.77 . . . . DFT mp-1224976
MMD-1138 FeCu4 3 15 trigonal R-3m [166] 0.065 0.065 MP 0.50 0.50 c 1.95 . . . . DFT mp-1224977
MMD-1141 FeNi3 3 12 trigonal R-3m [166] -0.011 0.077 MP 1.11 1.17 c 0.35 . . . . DFT mp-1225078
MMD-1148 Fe4N 3 15 trigonal R-3m [166] 0.155 0.210 MP 1.32 1.58 ab plane -0.41 . . . . DFT mp-1225203
MMD-1237 Fe7Mo6 3 39 trigonal R-3m [166] -0.010 0 (stable) MP 0.51 0.46 ab plane -0.36 . . . . DFT mp-569594
MMD-1265 Fe3S4 3 21 trigonal R-3m [166] -0.309 0.208 MP 0.19 0.15 . . . . . . DFT mp-7096
MMD-1292 FeS2 3 9 trigonal R-3m [166] -0.324 0.204 MP 0.60 0.33 ab plane -1.03 . . . . DFT mvc-11234
MMD-1294 FeS2 12 36 trigonal R-3m [166] -0.284 0.245 MP 0.61 0.42 ab plane -0.45 . . . . DFT mvc-13558
MMD-1335 Y2Co7 6 54 trigonal R-3m [166] -0.143 0.004 MP 0.98 0.80 . . . . . . DFT mp-1188333
MMD-1354 GaCo4 3 15 trigonal R-3m [166] 0.059 0.153 MP 1.24 1.24 c 0.55 . . . . DFT mp-1224812
MMD-1355 CoPt 3 6 trigonal R-3m [166] -0.016 0.064 MP 1.09 0.93 c 10.30 . . . . DFT mp-1225998
MMD-1357 Co4Ge 3 15 trigonal R-3m [166] 0.146 0.226 MP 1.21 1.20 ab plane -1.20 . . . . DFT mp-1226010
MMD-1360 CoNi 3 6 trigonal R-3m [166] 0.006 0.023 MP 1.17 1.26 c 1.21 . . . . DFT mp-1226076
MMD-1361 CoPt3 3 12 trigonal R-3m [166] -0.044 0.011 MP 0.71 0.56 c 5.23 . . . . DFT mp-1226089
MMD-1366 Co3Pt 3 12 trigonal R-3m [166] 0.050 0.141 MP 1.37 1.28 c 1.89 . . . . DFT mp-1226450
MMD-1368 AlCo4 3 15 trigonal R-3m [166] -0.030 0.208 MP 1.19 1.20 c 0.53 . . . . DFT mp-1228933
MMD-1405 YCo3 9 36 trigonal R-3m [166] -0.160 0 (stable) MP 0.90 0.71 c 1.39 . . . . DFT mp-2588
MMD-1421 Co7Mo6 3 39 trigonal R-3m [166] -0.039 0.006 MP 0.16 0.14 ab plane -0.60 . . . . DFT mp-567747
MMD-1436 Nb6Co7 3 39 trigonal R-3m [166] -0.186 0 (stable) MP 0.13 0.11 . . . . . . DFT mp-7250
MMD-1442 YCo 6 12 trigonal R-3m [166] -0.194 0 (stable) MP 0.10 0.05 . . . . . . DFT mp-865373
MMD-1452 CoS2 3 9 trigonal R-3m [166] -0.262 0.105 MP 0.06 0.03 . . . . . . DFT mvc-11233
MMD-1477 Nb6Ni7 3 39 trigonal R-3m [166] -0.230 0.008 MP 0.00 0.00 . . . . . . DFT mp-1105044
MMD-1518 ZnNi4 3 15 trigonal R-3m [166] -0.033 0.066 MP 0.36 0.38 ab plane -0.55 . . . . DFT mp-1215582
MMD-1520 SiNi3 3 12 trigonal R-3m [166] -0.160 0.295 MP 0.09 0.09 ab plane -0.21 . . . . DFT mp-1219285
MMD-1522 NiPt 3 6 trigonal R-3m [166] -0.044 0.047 MP 0.51 0.44 c 3.01 . . . . DFT mp-1220052
MMD-1523 Ni4Ge 3 15 trigonal R-3m [166] 0.083 0.305 MP 0.32 0.32 ab plane -0.02 . . . . DFT mp-1220076
MMD-1525 NbNi 39 78 trigonal R-3m [166] -0.225 0 (stable) MP 0.01 0.01 . . . . . . DFT mp-1220799
MMD-1526 MnNi 3 6 trigonal R-3m [166] 0.109 0.180 MP 0.50 0.54 ab plane -0.34 . . . . DFT mp-1221588
MMD-1530 CuNi 3 6 trigonal R-3m [166] 0.020 0.020 MP 0.00 0.00 . . . . . . DFT mp-1225687
MMD-1584 Ni17S18 3 105 trigonal R-3m [166] -0.286 0.094 MP 0.00 0.00 . . . . . . DFT mp-28105
MMD-1604 YNi3 9 36 trigonal R-3m [166] -0.401 0 (stable) MP 0.07 0.05 . . . . . . DFT mp-569196
MMD-1611 Y2Ni7 6 54 trigonal R-3m [166] -0.380 0 (stable) MP 0.13 0.11 . . . . . . DFT mp-574339
MMD-1664 NiS2 3 9 trigonal R-3m [166] -0.237 0.062 MP 0.00 0.00 . . . . . . DFT mvc-11598
MMD-1691 Zr3N4 3 21 trigonal R-3m [166] -1.499 0.048 MP 0.00 0.00 . . . . . . DFT mp-754353
MMD-1759 Y(Co2B)6 3 57 trigonal R-3m [166] -0.363 0 (stable) MP 0.37 0.43 . . . . . . DFT mp-1188251
MMD-1826 Zr2CoMo3 3 18 trigonal R-3m [166] -0.130 . MP 0.00 0.00 . . . . . . DFT mp-1215484
MMD-1828 Zr2Al3Co 3 18 trigonal R-3m [166] -0.527 . MP 0.00 0.00 . . . . . . DFT mp-1215510
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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