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: Zr-N (17 entries found)
Displaying 15 entries out of 15 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-1048 FeSe 2 4 tetragonal P4/nmm [129] 0.250 0.519 MP 0.95 0.78 ab plane -0.11 . . . . DFT mp-1018075
MMD-1052 FeSe 4 8 orthorhombic Cmme [67] 0.341 0.610 MP 1.44 0.79 a -3.27 -2.90 0.37 . . DFT mp-1066497
MMD-1059 FeSe 4 8 orthorhombic Pnma [62] -0.082 0.186 MP 1.19 0.86 b 3.68 -0.01 -3.69 . . DFT mp-1078538
MMD-1062 FeSe 4 8 orthorhombic Pnma [62] -0.062 0.207 MP 1.11 0.83 b 16.82 -38.31 -55.13 . . DFT mp-1078945
MMD-1070 FeSe 2 4 hexagonal P6_3/mmc [194] -0.083 0.185 MP 1.16 0.85 ab plane -3.52 . . . . DFT mp-1090
MMD-1074 FeSe2 4 12 cubic Pa-3 [205] -0.327 0.029 MP 0.00 0.00 . . . . . . DFT mp-1103177
MMD-1084 Fe3Se 1 4 cubic Pm-3m [221] 0.308 0.442 MP 1.98 1.99 <111> . . . -0.00 . DFT mp-1184256
MMD-1178 FeSe 1 2 cubic Pm-3m [221] 0.250 0.519 MP 0.95 0.78 a . . . 0.01 . DFT mp-20120
MMD-1180 FeSe 2 4 tetragonal P4/nmm [129] -0.268 0 (stable) MP 0.04 0.02 . . . . . . DFT mp-20311
MMD-1211 Fe3Se4 2 14 monoclinic C2/m [12] -0.231 0.075 MP 0.63 0.45 . . . . . . DFT mp-2780
MMD-1226 Fe7Se8 3 45 trigonal P3_121 [152] -0.136 0.150 MP 0.86 0.62 . . . . . . DFT mp-540702
MMD-1235 Fe3Se4 1 7 trigonal P-3m1 [164] -0.138 0.168 MP 0.77 0.50 c 5.20 . . . . DFT mp-569240
MMD-1262 Fe3Se4 1 7 triclinic P-1 [2] 0.193 0.499 MP 0.76 0.56 . . . . . . DFT mp-684963
MMD-1266 FeSe2 2 6 orthorhombic Pnnm [58] -0.355 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-760
MMD-1277 Fe7Se3 4 40 orthorhombic Pnma [62] 0.103 0.264 MP 1.74 1.44 c 0.02 1.24 1.22 . . DFT mp-952967
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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