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 16 entries out of 16 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-1459 TiNi 2 4 monoclinic P2_1/m [11] -0.405 0.001 MP 0.00 0.00 . . . . . . DFT mp-1048
MMD-1462 TiNi 4 8 orthorhombic Cmcm [63] -0.405 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1067248
MMD-1463 TiNi 2 4 tetragonal P4/nmm [129] -0.330 0.075 MP 0.00 0.00 . . . . . . DFT mp-1067475
MMD-1501 Ti3Ni 2 8 hexagonal P6_3/mmc [194] -0.084 0.133 MP 0.00 0.00 . . . . . . DFT mp-1187671
MMD-1505 TiNi 16 32 tetragonal I4/mmm [139] -0.369 0.036 MP 0.10 0.08 . . . . . . DFT mp-1190013
MMD-1519 TiNi 3 6 hexagonal P6mm [183] -0.101 0.304 MP 0.00 0.00 . . . . . . DFT mp-1216890
MMD-1541 TiNi3 4 16 hexagonal P6_3/mmc [194] -0.482 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1409
MMD-1554 Ti2Ni 32 96 cubic Fd-3m [227] -0.289 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1808
MMD-1579 TiNi 9 18 trigonal P-3 [147] -0.378 0.027 MP 0.03 0.03 . . . . . . DFT mp-2716
MMD-1601 Ti3Ni4 6 42 trigonal R-3 [148] -0.417 0.010 MP 0.00 0.00 . . . . . . DFT mp-567653
MMD-1608 TiNi 1 2 cubic Pm-3m [221] -0.361 0.044 MP 0.00 0.00 . . . . . . DFT mp-571
MMD-1615 TiNi 9 18 trigonal P31m [157] -0.382 0.023 MP 0.08 0.07 . . . . . . DFT mp-597
MMD-1616 TiNi 2 4 orthorhombic Pmma [51] -0.386 0.020 MP 0.00 0.00 . . . . . . DFT mp-603347
MMD-1620 TiNi 6 12 triclinic P-1 [2] -0.386 0.020 MP 0.00 0.00 . . . . . . DFT mp-640189
MMD-1655 Ti3Ni 1 4 cubic Pm-3m [221] -0.089 0.127 MP 0.00 0.00 . . . . . . DFT mp-981209
MMD-1656 TiNi 1 2 tetragonal P4/mmm [123] -0.337 0.068 MP 0.01 0.00 . . . . . . DFT mp-998945
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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