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: Zr-Mn-Si (5 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-3680 Cr5S6 2 22 trigonal P-31c [163] -0.614 0.035 MP 1.39 1.01 . . . . . . DFT mp-1311
MMD-3681 Cr2S3 4 20 trigonal P-31c [163] -0.714 0 (stable) MP 1.20 0.79 . . . . . . DFT mp-13685
MMD-3707 CrS2 2 6 monoclinic C2/m [12] -0.553 0.042 MP 0.68 0.23 . . . . . . DFT mp-28910
MMD-3713 CrS 2 4 hexagonal P6_3/mmc [194] -0.473 0.122 MP 1.45 1.17 . . . . . . DFT mp-523
MMD-3715 Cr2S3 6 30 trigonal R-3 [148] -0.696 0.018 MP 1.00 0.69 . . . . . . DFT mp-555569
MMD-3728 CrS2 1 3 trigonal P-3m1 [164] -0.560 0.035 MP 0.68 0.41 . . . . . . DFT mp-755263
MMD-3731 Cr3S4 2 14 monoclinic P2_1/m [11] -0.663 0.017 MP 1.28 0.92 . . . . . . DFT mp-849071
MMD-3732 Cr2S3 6 30 trigonal R3 [146] -0.682 0.031 MP 1.02 0.71 . . . . . . DFT mp-849081
MMD-3733 Cr2S3 4 20 trigonal P3 [143] -0.689 0.025 MP 1.00 0.70 . . . . . . DFT mp-849083
MMD-3734 Cr5S8 4 52 monoclinic C2/m [12] -0.675 0.011 MP 1.07 0.74 . . . . . . DFT mp-849084
MMD-3740 Cr3S4 2 14 monoclinic C2/m [12] -0.678 0.002 MP 1.34 0.93 . . . . . . DFT mp-964
MMD-3750 Cr2S5 2 14 orthorhombic Pmmn [59] -0.236 0.274 MP 0.00 0.00 . . . . . . DFT mvc-11309
MMD-3754 CrS2 3 9 trigonal R-3m [166] -0.508 0.087 MP 0.01 0.00 . . . . . . DFT mvc-13555
MMD-3755 CrS2 16 48 cubic Fd-3m [227] -0.541 0.054 MP 0.68 0.43 . . . . . . DFT mvc-14769
MMD-3756 CrS2 12 36 trigonal R-3m [166] -0.532 0.063 MP 0.68 0.45 . . . . . . DFT mvc-15
MMD-3757 CrS2 4 12 tetragonal I-42d [122] -0.375 0.220 MP 0.67 0.32 . . . . . . DFT mvc-7055
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:
You can download and use the data of this database for your scientific work, provided that you express proper acknowledgements: