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 17 entries out of 17 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-2231 Fe2CuS3 1 6 trigonal P3m1 [156] -0.235 . MP 1.05 0.68 c 0.41 . . . . DFT mp-1224687
MMD-2238 FeCuS2 1 4 tetragonal P-4m2 [115] -0.121 . MP 0.65 0.43 . . . . . . DFT mp-1224949
MMD-2092 FeCuS2 3 12 trigonal R3m [160] -0.271 . MP 0.24 0.19 . . . . . . DFT mp-1096975
MMD-2240 Fe2CuS3 4 24 triclinic P1 [1] -0.262 . MP 0.24 0.20 . . . . . . DFT mp-1225005
MMD-2079 FeCu3S4 2 16 tetragonal I-42m [121] -0.296 . MP 0.37 0.25 . . . . . . DFT mp-1078387
MMD-2239 FeCu3S8 3 36 trigonal R-3 [148] -0.197 . MP 0.00 0.00 . . . . . . DFT mp-1224980
MMD-2414 Fe(CuS)2 16 80 cubic F-43m [216] -0.099 . MP 0.69 0.51 . . . . . . DFT mp-672709
MMD-2387 Fe3(CuS5)2 4 60 triclinic P1 [1] -0.316 . MP 0.00 0.00 . . . . . . DFT mp-532329
MMD-2401 Fe2CuS3 4 24 orthorhombic Pnma [62] -0.063 . MP 0.97 0.63 . . . . . . DFT mp-603934
MMD-2373 FeCuS2 4 16 tetragonal I-42d [122] -0.280 . MP 0.82 0.54 . . . . . . DFT mp-3497
MMD-2402 Fe2CuS3 4 24 orthorhombic Pnma [62] -0.259 . MP 0.85 0.55 . . . . . . DFT mp-605485
MMD-2413 Fe(CuS)2 16 80 cubic F-43m [216] -0.136 . MP 0.70 0.52 . . . . . . DFT mp-672708
MMD-2388 Fe4Cu2S7 2 26 orthorhombic Pmma [51] -0.221 . MP 0.00 0.00 . . . . . . DFT mp-540724
MMD-2408 FeCuS2 1 4 tetragonal P-4m2 [115] -0.277 . MP 0.86 0.56 . . . . . . DFT mp-640073
MMD-2424 FeCu5S4 3 30 trigonal R3m [160] -0.138 . MP 0.38 0.27 . . . . . . DFT mp-760980
MMD-2422 FeCuS2 1 4 trigonal P3m1 [156] -0.228 . MP 0.94 0.56 c 1.30 . . . . DFT mp-753211
MMD-2417 FeCu5S4 1 10 monoclinic Pm [6] -0.162 . MP 0.42 0.30 . . . . . . DFT mp-675830
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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