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-Co-Si (3 entries found)
Displaying 50 entries out of 119 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-80 FeCo7N 4 36 cubic F-43m [216] 0.008 0.038 AGA search 1.37 1.53 <111> . . . -0.01 . DFT DOI link
MMD-101 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-192 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-193 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-194 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-195 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-196 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-197 CoN 2 4 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-198 CoN 2 4 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-199 CoN 4 8 cubic F-43m [216] 0.087 0.087 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-283 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-284 CoN 4 8 cubic F-43m [216] 0.085 0.085 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-285 CoN 4 8 cubic F-43m [216] 0.086 0.086 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-379 FeCo7N 4 36 cubic F-43m [216] 0.008 0.038 AGA search 1.37 1.53 <111> . . . -0.00 . DFT MS
MMD-397 FeCo7N 4 36 cubic F-43m [216] 0.009 0.038 AGA search 1.36 1.53 <111> . . . -0.01 . DFT MS
MMD-486 FeCo7N 4 36 cubic F-43m [216] 0.008 0.038 AGA search 1.37 1.53 <111> . . . -0.01 . DFT MS
MMD-892 Mn2Ge 4 12 cubic F-43m [216] 0.148 0.220 MP 0.00 0.00 . . . . . . DFT mp-1008920
MMD-894 MnN 4 8 cubic F-43m [216] -0.287 0 (stable) MP 0.56 0.66 <111> . . . -0.01 . DFT mp-1009130
MMD-895 MnAs 4 8 cubic F-43m [216] 0.209 0.451 MP 1.83 0.91 <111> . . . -0.00 . DFT mp-1009131
MMD-896 MnP 4 8 cubic F-43m [216] 0.042 0.649 MP 1.12 0.76 a . . . 0.00 . DFT mp-1009135
MMD-960 MnS 4 8 cubic F-43m [216] -0.373 0.084 MP 2.00 1.10 <111> . . . -0.00 . DFT mp-1783
MMD-976 MnSe 4 8 cubic F-43m [216] -0.337 0.004 MP 2.49 1.10 <111> . . . -0.00 . DFT mp-2293
MMD-1264 FeN 4 8 cubic F-43m [216] -0.133 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-6988
MMD-1418 CoN 4 8 cubic F-43m [216] 0.086 0.086 MP 0.00 0.00 . . . . . . DFT mp-448
MMD-1513 Y15Ni32 4 188 cubic F-43m [216] -0.429 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1200338
MMD-1538 NiN 4 8 cubic F-43m [216] 0.440 0.405 MP 0.00 0.00 . . . . . . DFT mp-13116
MMD-1576 ZrNi5 4 24 cubic F-43m [216] -0.328 0.001 MP 0.07 0.07 . . . . . . DFT mp-2439
MMD-1602 ZnNi 4 8 cubic F-43m [216] 0.852 1.100 MP 0.00 0.00 . . . . . . DFT mp-567903
MMD-1669 ZrN 4 8 cubic F-43m [216] -1.413 0.333 MP 0.00 0.00 . . . . . . DFT mp-1009885
MMD-1670 ZrC 4 8 cubic F-43m [216] -0.302 0.617 MP 0.00 0.00 . . . . . . DFT mp-1009894
MMD-1721 Ti2AlCo 4 16 cubic F-43m [216] -0.262 . MP 0.50 0.40 . . . . . . DFT mp-1064228
MMD-1819 ZrTiCo4 4 24 cubic F-43m [216] -0.318 . MP 0.30 0.27 . . . . . . DFT mp-1215186
MMD-1820 ZrNbCo4 4 24 cubic F-43m [216] -0.231 . MP 0.18 0.16 . . . . . . DFT mp-1215214
MMD-1821 ZrCo4Si 4 24 cubic F-43m [216] -0.220 . MP 0.54 0.50 . . . . . . DFT mp-1215253
MMD-1823 ZrAlCo4 4 24 cubic F-43m [216] -0.339 . MP 0.51 0.46 . . . . . . DFT mp-1215333
MMD-1872 Co5CuS8 4 56 cubic F-43m [216] -0.442 . MP 0.00 0.00 . . . . . . DFT mp-1226056
MMD-2032 NbCrCo 4 12 cubic F-43m [216] 0.819 . MP 0.99 0.70 . . . . . . DFT mp-631299
MMD-2049 ZrCoAs 4 12 cubic F-43m [216] -0.032 . MP 0.41 0.24 a . . . 0.27 . DFT mp-961689
MMD-2050 TiCoAs 4 12 cubic F-43m [216] -0.123 . MP 0.34 0.24 . . . . . . DFT mp-961700
MMD-2055 Ti2GaCo 4 16 cubic F-43m [216] -0.259 . MP 0.50 0.41 . . . . . . DFT mp-999054
MMD-2056 Ti2CoSi 4 16 cubic F-43m [216] -0.354 . MP 0.75 0.64 . . . . . . DFT mp-999060
MMD-2057 Ti2CoGe 4 16 cubic F-43m [216] -0.262 . MP 0.75 0.61 . . . . . . DFT mp-999067
MMD-2086 Ti2FeSi 4 16 cubic F-43m [216] -0.364 . MP 0.50 0.43 . . . . . . DFT mp-1094030
MMD-2161 ZrNbFe4 4 24 cubic F-43m [216] -0.207 . MP 0.96 0.80 . . . . . . DFT mp-1215224
MMD-2162 ZrFe4Si 4 24 cubic F-43m [216] -0.202 . MP 1.06 0.99 . . . . . . DFT mp-1215254
MMD-2166 ZrAlFe4 4 24 cubic F-43m [216] -0.305 . MP 0.98 0.88 . . . . . . DFT mp-1215319
MMD-2186 YScFe4 4 24 cubic F-43m [216] -0.166 . MP 0.98 0.76 . . . . . . DFT mp-1215942
MMD-2271 AlVFe2 4 16 cubic F-43m [216] -0.144 . MP 0.88 0.82 a . . . 0.07 . DFT mp-1228804
MMD-2406 Y2FeB 4 16 cubic F-43m [216] 0.635 . MP 0.25 0.17 . . . . . . DFT mp-631661
MMD-2413 Fe(CuS)2 16 80 cubic F-43m [216] -0.136 . MP 0.70 0.52 . . . . . . DFT mp-672708
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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