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: Mn-S (12 entries found)
Displaying 13 entries out of 13 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-1474 NiP 12 24 orthorhombic Cmc2_1 [36] -0.416 0.038 MP 0.00 0.00 . . . . . . DFT mp-1102036
MMD-1508 NiP 28 56 orthorhombic Cmc2_1 [36] -0.432 0.022 MP 0.00 0.00 . . . . . . DFT mp-1194315
MMD-1511 NiP 20 40 orthorhombic Pnma [62] -0.428 0.026 MP 0.00 0.00 . . . . . . DFT mp-1199085
MMD-1555 Ni5P4 4 36 hexagonal P6_3mc [186] -0.476 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1920
MMD-1565 Ni2P 3 9 hexagonal P-62m [189] -0.469 0.000 MP 0.00 0.00 . . . . . . DFT mp-21167
MMD-1570 NiP2 4 12 cubic Pa-3 [205] -0.388 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-22619
MMD-1573 Ni3P 8 32 tetragonal I-4 [82] -0.432 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2296
MMD-1574 NiP3 8 32 cubic Im-3 [204] -0.312 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2301
MMD-1582 NiP 8 16 orthorhombic Pbca [61] -0.437 0.017 MP 0.00 0.00 . . . . . . DFT mp-27844
MMD-1583 Ni12P5 2 34 tetragonal I4/m [87] -0.468 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2790
MMD-1597 NiP2 4 12 monoclinic C2/c [15] -0.364 0.024 MP 0.00 0.00 . . . . . . DFT mp-486
MMD-1628 NiP4 6 30 monoclinic P2_1/c [14] -0.171 0.078 MP 0.00 0.00 . . . . . . DFT mp-769108
MMD-1629 NiP4 8 40 monoclinic C2/c [15] -0.164 0.085 MP 0.00 0.00 . . . . . . DFT mp-770274
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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