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: Ni-Mo-P (9 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-1317 Co3Se4 2 14 monoclinic C2/m [12] -0.260 0.019 MP 0.11 0.08 . . . . . . DFT mp-11800
MMD-1319 Co3Se 1 4 cubic Pm-3m [221] 0.289 0.425 MP 0.16 0.16 <111> . . . -0.00 . DFT mp-1183684
MMD-1384 Co3Se4 8 56 cubic Fd-3m [227] -0.279 0 (stable) MP 0.08 0.06 . . . . . . DFT mp-20456
MMD-1388 CoSe2 2 6 orthorhombic Pnnm [58] -0.294 0 (stable) MP 0.19 0.13 a -0.01 0.11 0.12 . . DFT mp-20862
MMD-1395 CoSe2 4 12 cubic Pa-3 [205] -0.277 0.017 MP 0.26 0.18 <111> . . . -0.45 . DFT mp-22309
MMD-1399 Co9Se8 4 68 cubic Fm-3m [225] -0.257 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-22745
MMD-1417 CoSe 2 4 hexagonal P6_3/mmc [194] -0.122 0.141 MP 0.00 0.00 . . . . . . DFT mp-426
MMD-1426 CoSe 2 4 tetragonal P4/nmm [129] -0.261 0.003 MP 0.17 0.10 ab plane -2.46 . . . . DFT mp-604908
MMD-1433 Co27Se32 1 59 triclinic P-1 [2] -0.215 0.058 MP 0.13 0.10 . . . . . . DFT mp-684829
MMD-1434 Co17Se20 2 74 triclinic P-1 [2] -0.213 0.060 MP 0.12 0.09 . . . . . . DFT mp-685129
MMD-1454 CoSe2 16 48 cubic Fd-3m [227] -0.264 0.030 MP 0.00 0.00 . . . . . . DFT mvc-11438
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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