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: Y-Ni-P (7 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-1470 Ga5Ni 4 24 tetragonal I4/mcm [140] -0.167 0.006 MP 0.00 0.00 . . . . . . DFT mp-1095578
MMD-1481 Ga3Ni2 1 5 trigonal P-3m1 [164] -0.389 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-11397
MMD-1482 Ga3Ni5 2 16 orthorhombic Cmmm [65] -0.351 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-11398
MMD-1492 GaNi3 2 8 tetragonal I4/mmm [139] -0.256 0.018 MP 0.00 0.00 . . . . . . DFT mp-1184034
MMD-1494 GaNi3 2 8 hexagonal P6_3/mmc [194] -0.268 0.006 MP 0.14 0.14 ab plane -0.04 . . . . DFT mp-1184058
MMD-1528 GaNi2 1 3 trigonal P-3m1 [164] -0.085 0.240 MP 0.00 0.00 . . . . . . DFT mp-1224858
MMD-1529 Ga21Ni5 4 104 orthorhombic Fmm2 [42] 0.003 0.202 MP 0.00 0.00 . . . . . . DFT mp-1225030
MMD-1551 Ga7Ni3 4 40 cubic Im-3m [229] -0.311 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-16852
MMD-1556 GaNi 1 2 cubic Pm-3m [221] -0.335 0.043 MP 0.00 0.00 . . . . . . DFT mp-1941
MMD-1567 Ga9Ni13 2 44 monoclinic C2/m [12] -0.368 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-21589
MMD-1590 Ga4Ni3 16 112 cubic Ia-3d [230] -0.373 0.013 MP 0.00 0.00 . . . . . . DFT mp-30655
MMD-1607 GaNi2 2 6 hexagonal P6_3/mmc [194] -0.301 0.024 MP 0.00 0.00 . . . . . . DFT mp-570904
MMD-1631 GaNi3 1 4 cubic Pm-3m [221] -0.273 0 (stable) MP 0.20 0.20 a . . . 0.00 . DFT mp-815
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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