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: Co-S (12 entries found)
Displaying 50 entries out of 85 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-3565 CrN 1 2 cubic Pm-3m [221] 0.156 0.687 MP 0.46 0.67 . . . . . . DFT mp-1009485
MMD-3567 CrN2 4 12 cubic Fm-3m [225] 0.687 1.041 MP 0.35 0.46 . . . . . . DFT mp-1014264
MMD-3568 Cr3N2 2 10 tetragonal I4/mmm [139] -0.369 0.089 MP 0.34 0.42 . . . . . . DFT mp-1014303
MMD-3569 Cr3N2 16 80 cubic Ia-3 [206] -0.341 0.117 MP 0.33 0.41 . . . . . . DFT mp-1014318
MMD-3570 CrN2 12 36 tetragonal P4_32_12 [96] 0.112 0.465 MP 0.00 0.00 . . . . . . DFT mp-1014339
MMD-3571 Cr3N4 2 14 hexagonal P6_3/m [176] -0.320 0.135 MP 0.20 0.23 . . . . . . DFT mp-1014345
MMD-3572 Cr3N4 4 28 cubic I-43d [220] -0.253 0.202 MP 0.68 0.71 . . . . . . DFT mp-1014347
MMD-3573 Cr3N4 4 28 orthorhombic Pnma [62] -0.321 0.134 MP 0.84 0.97 . . . . . . DFT mp-1014358
MMD-3574 Cr3N4 4 28 orthorhombic Pnma [62] -0.215 0.240 MP 0.67 0.86 . . . . . . DFT mp-1014365
MMD-3575 CrN2 2 6 tetragonal P4_2/mnm [136] 0.272 0.626 MP 0.01 0.01 . . . . . . DFT mp-1014366
MMD-3576 Cr3N4 4 28 trigonal P31c [159] -0.297 0.158 MP 0.72 0.68 . . . . . . DFT mp-1014369
MMD-3577 CrN2 8 24 cubic Fd-3m [227] 0.088 0.442 MP 0.00 0.00 . . . . . . DFT mp-1014373
MMD-3578 Cr3N4 8 56 cubic Fd-3m [227] -0.304 0.151 MP 0.81 0.97 . . . . . . DFT mp-1014379
MMD-3579 Cr3N2 4 20 orthorhombic Pbcn [60] -0.304 0.154 MP 0.19 0.24 . . . . . . DFT mp-1014444
MMD-3580 Cr3N2 1 5 trigonal P-3m1 [164] -0.136 0.322 MP 0.45 0.54 . . . . . . DFT mp-1014454
MMD-3581 Cr3N4 1 7 cubic Pm-3m [221] -0.130 0.325 MP 0.47 0.61 . . . . . . DFT mp-1014460
MMD-3582 CrN2 4 12 orthorhombic Ibam [72] 0.370 0.724 MP 0.00 0.00 . . . . . . DFT mp-1014478
MMD-3583 Cr3N4 2 14 hexagonal P6_3/m [176] -0.303 0.152 MP 0.77 0.72 . . . . . . DFT mp-1014558
MMD-3584 CrN2 48 144 orthorhombic Cmcm [63] 0.095 0.449 MP 0.00 0.00 . . . . . . DFT mp-1014565
MMD-3585 CrN2 8 24 orthorhombic I2_12_12_1 [24] 0.263 0.617 MP 0.00 0.00 . . . . . . DFT mp-1014910
MMD-3586 CrN2 4 12 cubic Pa-3 [205] 0.068 0.422 MP 0.74 0.96 . . . . . . DFT mp-1014993
MMD-3587 CrN2 36 108 trigonal R-3m [166] 0.114 0.468 MP 0.02 0.01 . . . . . . DFT mp-1014995
MMD-3588 CrN2 8 24 monoclinic Cc [9] 0.190 0.544 MP 0.00 0.00 . . . . . . DFT mp-1015026
MMD-3589 Cr3N4 4 28 trigonal P31c [159] -0.138 0.316 MP 0.86 0.82 . . . . . . DFT mp-1015065
MMD-3590 CrN2 4 12 monoclinic Pc [7] 0.358 0.712 MP 0.00 0.00 . . . . . . DFT mp-1015076
MMD-3591 CrN2 4 12 monoclinic P2 [3] 0.368 0.722 MP 0.00 0.00 . . . . . . DFT mp-1015567
MMD-3592 CrN2 4 12 orthorhombic Pbcn [60] 0.257 0.611 MP 0.00 0.00 . . . . . . DFT mp-1015582
MMD-3593 CrN2 3 9 hexagonal P6_222 [180] 0.338 0.692 MP 0.78 0.77 . . . . . . DFT mp-1015612
MMD-3594 CrN2 3 9 trigonal P3_221 [154] 0.222 0.576 MP 0.39 0.59 . . . . . . DFT mp-1015908
MMD-3595 CrN2 32 96 monoclinic P2_1/m [11] 0.116 0.470 MP 0.00 0.00 . . . . . . DFT mp-1016048
MMD-3596 CrN2 8 24 orthorhombic Ima2 [46] 0.100 0.454 MP 0.00 0.00 . . . . . . DFT mp-1016058
MMD-3597 CrN2 32 96 tetragonal I4_1/amd [141] 0.145 0.499 MP 0.03 0.01 . . . . . . DFT mp-1016059
MMD-3598 CrN2 4 12 triclinic P1 [1] 0.188 0.542 MP 0.00 0.00 . . . . . . DFT mp-1016063
MMD-3599 CrN2 4 12 triclinic P1 [1] 0.228 0.582 MP 0.00 0.00 . . . . . . DFT mp-1016069
MMD-3600 CrN2 4 12 monoclinic P2_1 [4] 0.087 0.440 MP 0.00 0.00 . . . . . . DFT mp-1016070
MMD-3601 CrN2 12 36 hexagonal P6_3/mmc [194] 0.160 0.514 MP 0.00 0.00 . . . . . . DFT mp-1016073
MMD-3602 CrN2 32 96 cubic Fd-3m [227] 0.284 0.637 MP 0.00 0.00 . . . . . . DFT mp-1016076
MMD-3603 CrN2 48 144 cubic Im-3m [229] 0.286 0.639 MP 0.00 0.00 . . . . . . DFT mp-1016078
MMD-3604 CrN2 32 96 orthorhombic Imma [74] 0.104 0.458 MP 0.00 0.00 . . . . . . DFT mp-1016081
MMD-3606 CrN 4 8 cubic F-43m [216] -0.502 0.028 MP 0.94 1.03 . . . . . . DFT mp-1018157
MMD-3611 CrN2 2 6 orthorhombic Pnnm [58] -0.072 0.282 MP 0.71 0.94 . . . . . . DFT mp-1080200
MMD-3614 Cr3N2 6 30 trigonal R-3c [167] -0.427 0.031 MP 0.00 0.00 . . . . . . DFT mp-1096882
MMD-3615 Cr3N2 2 10 hexagonal P6_3/mmc [194] -0.075 0.384 MP 0.26 0.31 . . . . . . DFT mp-1096885
MMD-3616 CrN2 4 12 triclinic P1 [1] 0.160 0.514 MP 0.00 0.00 . . . . . . DFT mp-1096886
MMD-3617 CrN2 8 24 monoclinic C2 [5] 0.188 0.542 MP 0.00 0.00 . . . . . . DFT mp-1096888
MMD-3618 CrN2 4 12 triclinic P1 [1] 0.335 0.689 MP 0.00 0.00 . . . . . . DFT mp-1096889
MMD-3619 CrN2 8 24 monoclinic C2 [5] 0.212 0.566 MP 0.00 0.00 . . . . . . DFT mp-1096890
MMD-3620 CrN2 8 24 monoclinic C2 [5] 0.210 0.564 MP 0.00 0.00 . . . . . . DFT mp-1096894
MMD-3621 CrN2 4 12 monoclinic Pm [6] 0.330 0.684 MP 0.00 0.00 . . . . . . DFT mp-1096896
MMD-3622 CrN2 4 12 triclinic P1 [1] 0.227 0.581 MP 0.00 0.00 . . . . . . DFT mp-1096899
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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