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: Y-Co-Si (9 entries found)
Displaying 25 entries out of 25 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-1460 Ni3S4 8 56 cubic Fd-3m [227] -0.384 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1050
MMD-1467 NiS2 2 6 tetragonal I4/mmm [139] 0.323 0.621 MP 0.00 0.00 . . . . . . DFT mp-1094089
MMD-1475 NiS2 4 12 orthorhombic Pnma [62] -0.205 0.094 MP 0.00 0.00 . . . . . . DFT mp-1103643
MMD-1490 NiS2 2 6 monoclinic P2_1/c [14] -0.257 0.041 MP 0.00 0.00 . . . . . . DFT mp-1180046
MMD-1524 Ni3S2 3 15 trigonal R3m [160] -0.188 0.174 MP 0.00 0.00 . . . . . . DFT mp-1220109
MMD-1546 NiS 9 18 trigonal R3m [160] -0.363 0.016 MP 0.00 0.00 . . . . . . DFT mp-1547
MMD-1571 NiS2 4 12 cubic Pa-3 [205] -0.245 0.053 MP 0.00 0.00 . . . . . . DFT mp-2282
MMD-1584 Ni17S18 3 105 trigonal R-3m [166] -0.286 0.094 MP 0.00 0.00 . . . . . . DFT mp-28105
MMD-1594 Ni3S2 3 15 trigonal R32 [155] -0.362 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-362
MMD-1614 NiS 2 4 hexagonal P6_3/mmc [194] -0.270 0.109 MP 0.00 0.00 . . . . . . DFT mp-594
MMD-1627 Ni9S10 1 19 triclinic P-1 [2] -0.288 0.093 MP 0.00 0.00 . . . . . . DFT mp-767469
MMD-1633 NiS2 4 12 cubic Fm-3m [225] 0.197 0.495 MP 0.21 0.16 a . . . 0.00 . DFT mp-849053
MMD-1634 NiS2 2 6 orthorhombic Pnnm [58] -0.243 0.055 MP 0.00 0.00 . . . . . . DFT mp-849059
MMD-1635 NiS2 1 3 hexagonal P6/mmm [191] 0.847 1.145 MP 0.00 0.00 . . . . . . DFT mp-849075
MMD-1636 Ni2S 2 6 tetragonal I4/mmm [139] 0.081 0.382 MP 0.00 0.00 . . . . . . DFT mp-849078
MMD-1637 NiS2 2 6 hexagonal P6_3/mmc [194] -0.063 0.235 MP 0.00 0.00 . . . . . . DFT mp-849079
MMD-1638 NiS2 2 6 tetragonal P4/nmm [129] 0.095 0.394 MP 0.00 0.00 . . . . . . DFT mp-849092
MMD-1640 NiS2 4 12 orthorhombic Pbcn [60] -0.169 0.129 MP 0.00 0.00 . . . . . . DFT mp-850068
MMD-1641 Ni3S2 4 20 orthorhombic Cmcm [63] -0.229 0.132 MP 0.00 0.00 . . . . . . DFT mp-850086
MMD-1642 NiS2 2 6 monoclinic P2_1/c [14] -0.239 0.059 MP 0.00 0.00 . . . . . . DFT mp-850131
MMD-1651 Ni3S 2 8 tetragonal I4/mmm [139] 0.161 0.387 MP 0.26 0.27 ab plane -0.49 . . . . DFT mp-976809
MMD-1652 Ni3S 2 8 hexagonal P6_3/mmc [194] 0.152 0.378 MP 0.36 0.37 c 0.58 . . . . DFT mp-976881
MMD-1653 Ni9S8 4 68 orthorhombic C222 [21] -0.377 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-976920
MMD-1663 NiS2 16 48 cubic Fd-3m [227] -0.229 0.069 MP 0.00 0.00 . . . . . . DFT mvc-1
MMD-1664 NiS2 3 9 trigonal R-3m [166] -0.237 0.062 MP 0.00 0.00 . . . . . . DFT mvc-11598
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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