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: Al-Ni-B (4 entries found)
Displaying 14 entries out of 14 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-892 Mn2Ge 4 12 cubic F-43m [216] 0.148 0.220 MP 0.00 0.00 . . . . . . DFT mp-1008920
MMD-912 Mn3Ge5 4 32 tetragonal P-4n2 [118] -0.064 0.012 MP 0.12 0.10 c 0.24 . . . . DFT mp-1097859
MMD-905 MnGe 4 8 cubic P2_13 [198] -0.102 0 (stable) MP 1.00 0.86 . . . . . . DFT mp-1078464
MMD-921 MnGe3 1 4 cubic Pm-3m [221] 0.338 0.389 MP 0.91 0.66 a . . . 0.00 . DFT mp-1186709
MMD-968 Mn2Ge 2 6 hexagonal P6_3/mmc [194] -0.019 0.053 MP 1.49 1.35 c 1.97 . . . . DFT mp-20473
MMD-950 Mn3Ge 3 12 trigonal R-3m [166] 0.199 0.253 MP 0.25 0.23 ab plane -0.49 . . . . DFT mp-1222005
MMD-964 Mn3Ge 1 4 cubic Pm-3m [221] -0.020 0.034 MP 1.34 1.28 <111> . . . -0.03 . DFT mp-20139
MMD-907 Mn3Ge 2 8 hexagonal P6_3/mmc [194] -0.032 0.022 MP 1.21 1.16 ab plane -1.70 . . . . DFT mp-1078873
MMD-910 MnGe2 4 12 tetragonal I4/mcm [140] -0.024 0.044 MP 0.46 0.37 ab plane -0.17 . . . . DFT mp-1094140
MMD-1003 Mn5Ge2 4 28 orthorhombic Ibam [72] 0.007 0.069 MP 1.33 1.22 b 0.03 -0.48 -0.51 . . DFT mp-632686
MMD-1009 Mn5Ge2 6 42 hexagonal P6_3cm [185] -0.005 0.057 MP 1.15 1.07 c 0.04 . . . . DFT mp-704981
MMD-1016 Mn3Ge 4 16 cubic Fm-3m [225] 0.074 0.128 MP 0.09 0.08 . . . . . . DFT mp-865027
MMD-1006 Mn11Ge8 4 76 orthorhombic Pnma [62] -0.080 0.009 MP 1.37 1.19 c 0.00 0.00 0.00 . . DFT mp-654223
MMD-1002 Mn5Ge3 2 16 hexagonal P6_3/mcm [193] -0.081 0 (stable) MP 1.67 1.42 c 0.26 . . . . DFT mp-617291
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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