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-Si (47 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-1576 ZrNi5 4 24 cubic F-43m [216] -0.328 0.001 MP 0.07 0.07 . . . . . . DFT mp-2439
MMD-1592 Zr2Ni 4 12 tetragonal I4/mcm [140] -0.336 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-328
MMD-1596 ZrNi3 2 8 hexagonal P6_3/mmc [194] -0.473 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-485
MMD-1504 Zr3Ni 2 8 hexagonal P6_3/mmc [194] 0.014 0.266 MP 0.00 0.00 . . . . . . DFT mp-1188073
MMD-1580 Zr2Ni7 2 18 monoclinic C2/m [12] -0.438 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2717
MMD-1503 Zr2Ni7 4 36 monoclinic C2/m [12] -0.435 0.003 MP 0.00 0.00 . . . . . . DFT mp-1188069
MMD-1591 Zr9Ni11 2 40 tetragonal I4/m [87] -0.400 0.076 MP 0.00 0.00 . . . . . . DFT mp-30814
MMD-1624 Zr7Ni10 4 68 orthorhombic Pbca [61] -0.467 0.009 MP 0.00 0.00 . . . . . . DFT mp-680655
MMD-1618 Zr7Ni10 4 68 orthorhombic Cmce [64] -0.469 0.007 MP 0.00 0.00 . . . . . . DFT mp-636525
MMD-1569 ZrNi2 8 24 cubic Fd-3m [227] -0.429 0.045 MP 0.00 0.00 . . . . . . DFT mp-2250
MMD-1589 Zr8Ni21 1 29 triclinic P-1 [2] -0.450 0.023 MP 0.00 0.00 . . . . . . DFT mp-30260
MMD-1600 ZrNi 4 8 orthorhombic Cmcm [63] -0.477 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-556
MMD-1507 Zr6Ni23 4 116 cubic Fm-3m [225] -0.364 0.044 MP 0.01 0.01 . . . . . . DFT mp-1194271
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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