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: Fe-Co-N (272 entries found)
Displaying 17 entries out of 17 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-1679 ZrN 2 4 hexagonal P6_3/mmc [194] -1.695 0.051 MP 0.00 0.00 . . . . . . DFT mp-1093992
MMD-1682 Zr3N 1 4 cubic Pm-3m [221] 0.639 1.579 MP 0.00 0.00 . . . . . . DFT mp-1188007
MMD-1666 ZrN2 1 3 trigonal P-3m1 [164] 0.072 1.275 MP 0.00 0.00 . . . . . . DFT mp-1008600
MMD-1685 ZrN 4 8 cubic Fm-3m [225] -1.746 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1352
MMD-1681 ZrN2 2 6 orthorhombic Pmmn [59] -0.787 0.416 MP 0.00 0.00 . . . . . . DFT mp-1178600
MMD-1692 Zr3N4 8 56 cubic Fd-3m [227] -1.510 0.037 MP 0.00 0.00 . . . . . . DFT mp-754381
MMD-1674 Zr2N 2 6 tetragonal P4_2/mnm [136] -1.253 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1014265
MMD-1676 ZrN 2 4 hexagonal P6_3/mmc [194] -1.392 0.354 MP 0.00 0.00 . . . . . . DFT mp-1017546
MMD-1672 ZrN 2 4 trigonal P-3m1 [164] -1.693 0.053 MP 0.00 0.00 . . . . . . DFT mp-1014160
MMD-1669 ZrN 4 8 cubic F-43m [216] -1.413 0.333 MP 0.00 0.00 . . . . . . DFT mp-1009885
MMD-1684 ZrN 2 4 hexagonal P6_3mc [186] -1.288 0.458 MP 0.00 0.00 . . . . . . DFT mp-13126
MMD-1667 ZrN 1 2 cubic Pm-3m [221] -0.845 0.901 MP 0.00 0.00 . . . . . . DFT mp-1009836
MMD-1677 ZrN2 2 6 tetragonal I4/mmm [139] -0.291 0.912 MP 0.00 0.00 . . . . . . DFT mp-1072543
MMD-1691 Zr3N4 3 21 trigonal R-3m [166] -1.499 0.048 MP 0.00 0.00 . . . . . . DFT mp-754353
MMD-1687 Zr3N4 4 28 orthorhombic Pnma [62] -1.547 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-277
MMD-1680 Zr3N4 4 28 cubic I-43d [220] -1.496 0.050 MP 0.00 0.00 . . . . . . DFT mp-11661
MMD-1693 Zr3N2 6 30 trigonal R-3c [167] -1.431 0.019 MP 0.00 0.00 . . . . . . DFT mp-866083
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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