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-Ni-S (9 entries found)
Displaying 12 entries out of 12 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-1471 NiGe 4 8 orthorhombic Pnma [62] -0.298 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1099
MMD-1512 Ni5Ge2 6 42 hexagonal P6_3cm [185] -0.265 0.019 MP 0.00 0.00 . . . . . . DFT mp-1200317
MMD-1650 NiGe3 2 8 tetragonal I4/mmm [139] 0.265 0.415 MP 0.00 0.00 . . . . . . DFT mp-976774
MMD-1552 Ni2Ge 4 12 orthorhombic Pnma [62] -0.288 0.004 MP 0.00 0.00 . . . . . . DFT mp-17383
MMD-1497 NiGe3 1 4 cubic Pm-3m [221] 0.284 0.433 MP 0.00 0.00 . . . . . . DFT mp-1186341
MMD-1523 Ni4Ge 3 15 trigonal R-3m [166] 0.083 0.305 MP 0.32 0.32 ab plane -0.02 . . . . DFT mp-1220076
MMD-1548 Ni2Ge 2 6 hexagonal P6_3/mmc [194] -0.260 0.032 MP 0.00 0.00 . . . . . . DFT mp-1594
MMD-1542 Ni5Ge3 4 32 monoclinic C2/c [15] -0.299 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1428
MMD-1564 Ni3Ge 1 4 cubic Pm-3m [221] -0.278 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-21008
MMD-1521 Ni7Ge4 1 11 hexagonal P-6m2 [187] -0.251 0.046 MP 0.00 0.00 . . . . . . DFT mp-1219818
MMD-1587 NiGe2 8 24 orthorhombic Cmce [64] -0.160 0.039 MP 0.00 0.00 . . . . . . DFT mp-29900
MMD-1588 Ni19Ge12 2 62 monoclinic C2 [5] -0.298 0.001 MP 0.00 0.00 . . . . . . DFT mp-30082
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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