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-N (183 entries found)
Displaying 11 entries out of 11 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-1464 NiSe2 2 6 orthorhombic Pnnm [58] -0.239 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1071078
MMD-1480 Ni3Se4 8 56 cubic Fd-3m [227] -0.304 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1120781
MMD-1498 Ni3Se 2 8 hexagonal P6_3/mmc [194] 0.129 0.285 MP 0.22 0.21 c 0.28 . . . . DFT mp-1186370
MMD-1547 NiSe 9 18 trigonal R3m [160] -0.278 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-15651
MMD-1559 Ni3Se2 3 15 trigonal R32 [155] -0.251 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2056
MMD-1562 NiSe2 4 12 cubic Pa-3 [205] -0.231 0.008 MP 0.00 0.00 . . . . . . DFT mp-20901
MMD-1603 Ni6Se5 8 88 orthorhombic Pca2_1 [29] -0.250 0.016 MP 0.00 0.00 . . . . . . DFT mp-568251
MMD-1609 NiSe 2 4 tetragonal P4/nmm [129] -0.224 0.054 MP 0.07 0.05 . . . . . . DFT mp-571033
MMD-1610 Ni3Se4 2 14 monoclinic C2/m [12] -0.274 0.030 MP 0.00 0.00 . . . . . . DFT mp-573
MMD-1621 NiSe 2 4 hexagonal P6_3/mmc [194] -0.225 0.053 MP 0.00 0.00 . . . . . . DFT mp-662
MMD-1625 Ni19Se20 1 39 triclinic P-1 [2] -0.236 0.047 MP 0.00 0.00 . . . . . . DFT mp-685124
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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