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: Ti-Cu-Ni (6 entries found)
Displaying 10 entries out of 10 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-895 MnAs 4 8 cubic F-43m [216] 0.209 0.451 MP 1.83 0.91 <111> . . . -0.00 . DFT mp-1009131
MMD-951 Mn23As16 1 39 triclinic P1 [1] -0.111 0.084 MP 1.48 1.18 . . . . . . DFT mp-1222233
MMD-973 MnAs 4 8 orthorhombic Pnma [62] -0.242 0 (stable) MP 0.91 0.74 a -0.24 0.25 0.49 . . DFT mp-22240
MMD-979 Mn3As 4 16 orthorhombic Cmcm [63] -0.112 0 (stable) MP 0.69 0.62 . . . . . . DFT mp-2668
MMD-981 Mn5As4 4 36 orthorhombic Cmc2_1 [36] -0.157 0.056 MP 1.44 1.11 a -0.22 0.51 0.73 . . DFT mp-28832
MMD-982 Mn3As2 4 20 monoclinic C2/m [12] -0.126 0.063 MP 1.54 1.24 b 0.06 -0.04 -0.10 . . DFT mp-28916
MMD-992 Mn3As2 8 40 orthorhombic Cmc2_1 [36] -0.114 0.076 MP 1.52 1.23 a -0.58 -0.18 0.41 . . DFT mp-568856
MMD-999 MnAs 2 4 hexagonal P6_3/mmc [194] -0.215 0.027 MP 1.43 1.04 ab plane -0.96 . . . . DFT mp-610
MMD-1000 Mn2As 2 6 tetragonal P4/nmm [129] -0.128 0.028 MP 1.68 1.42 ab plane -1.47 . . . . DFT mp-610522
MMD-1017 Mn4As3 4 28 monoclinic C2/m [12] -0.149 0.055 MP 1.53 1.19 b 0.64 -0.19 -0.83 . . DFT mp-9305
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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