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: Cr-As (9 entries found)
Displaying 50 entries out of 57 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-130 Co5N 4 24 monoclinic C2/c [15] 0.071 0.071 AGA search 1.18 1.35 c 0.29 1.33 1.04 . . DFT DOI link
MMD-142 Co7N 4 32 monoclinic C2/c [15] 0.057 0.057 AGA search 1.19 1.35 c 0.15 0.79 0.63 . . DFT DOI link
MMD-504 ZrCo6 4 28 monoclinic C2/c [15] -0.106 0.057 AGA search 1.16 1.10 c 0.75 0.57 -0.18 . . DFT MS
MMD-505 ZrCo6 4 28 monoclinic C2/c [15] -0.106 0.057 AGA search 1.16 1.10 c 0.74 0.57 -0.16 . . DFT MS
MMD-548 Zr2Co17B 2 40 monoclinic C2/c [15] -0.132 0.030 AGA search 1.15 1.15 . . . . . . DFT MS
MMD-975 Mn5C2 4 28 monoclinic C2/c [15] -0.097 0 (stable) MP 0.29 0.37 b -1.27 -2.79 -1.52 . . DFT mp-22749
MMD-994 MnP4 16 80 monoclinic C2/c [15] -0.360 0.002 MP 0.00 0.00 . . . . . . DFT mp-571193
MMD-1012 MnP4 8 40 monoclinic C2/c [15] -0.322 0.040 MP 0.20 0.15 . . . . . . DFT mp-755453
MMD-1213 Fe5C2 4 28 monoclinic C2/c [15] 0.017 0.017 MP 1.20 1.52 a -1.17 -0.91 0.26 . . DFT mp-2794
MMD-1228 Fe7S8 4 60 monoclinic C2/c [15] -0.391 0.122 MP 0.21 0.18 . . . . . . DFT mp-542794
MMD-1239 FeP4 8 40 monoclinic C2/c [15] -0.379 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-570553
MMD-1261 Fe24N11 4 140 monoclinic C2/c [15] -0.035 0.050 MP 1.10 1.34 . . . . . . DFT mp-684887
MMD-1473 Ni11As8 4 76 monoclinic C2/c [15] -0.282 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1100786
MMD-1542 Ni5Ge3 4 32 monoclinic C2/c [15] -0.299 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1428
MMD-1597 NiP2 4 12 monoclinic C2/c [15] -0.364 0.024 MP 0.00 0.00 . . . . . . DFT mp-486
MMD-1605 Ni4B3 4 28 monoclinic C2/c [15] -0.279 0.003 MP 0.00 0.00 . . . . . . DFT mp-569404
MMD-1629 NiP4 8 40 monoclinic C2/c [15] -0.164 0.085 MP 0.00 0.00 . . . . . . DFT mp-770274
MMD-1690 Zr10C9 2 38 monoclinic C2/c [15] -0.910 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-684623
MMD-1760 Y2Co3Si5 4 40 monoclinic C2/c [15] -0.777 0 (stable) MP 0.04 0.03 . . . . . . DFT mp-1188435
MMD-1762 Sc2Co3Si5 4 40 monoclinic C2/c [15] -0.741 0 (stable) MP 0.02 0.02 . . . . . . DFT mp-1189235
MMD-1891 GaCo2N3 8 48 monoclinic C2/c [15] 0.450 . MP 0.00 0.00 . . . . . . DFT mp-1245644
MMD-1911 CoC2N3 8 48 monoclinic C2/c [15] 0.441 . MP 0.33 0.26 . . . . . . DFT mp-1246117
MMD-1912 Sc2Co3N4 4 36 monoclinic C2/c [15] -0.540 . MP 0.00 0.00 . . . . . . DFT mp-1246196
MMD-1915 Cr2Co3N4 4 36 monoclinic C2/c [15] -0.031 . MP 0.00 0.00 . . . . . . DFT mp-1246290
MMD-1926 V2Co3N4 4 36 monoclinic C2/c [15] -0.248 . MP 0.00 0.00 . . . . . . DFT mp-1246838
MMD-1933 Y2Co3N4 4 36 monoclinic C2/c [15] -0.486 . MP 0.01 0.01 . . . . . . DFT mp-1246971
MMD-1944 Co5(GeN3)2 4 52 monoclinic C2/c [15] 0.438 . MP 0.00 0.00 . . . . . . DFT mp-1247510
MMD-2283 CrFe2N3 8 48 monoclinic C2/c [15] 0.030 . MP 0.20 0.26 . . . . . . DFT mp-1245478
MMD-2286 FeC2N3 8 48 monoclinic C2/c [15] 0.394 . MP 0.67 0.71 . . . . . . DFT mp-1245528
MMD-2289 Fe5(GeN3)2 4 52 monoclinic C2/c [15] 0.211 . MP 0.00 0.00 . . . . . . DFT mp-1245621
MMD-2301 Y2FeN3 8 48 monoclinic C2/c [15] -1.077 . MP 0.15 0.14 . . . . . . DFT mp-1246079
MMD-2302 Cr2Fe3N4 4 36 monoclinic C2/c [15] -0.063 . MP 0.38 0.47 . . . . . . DFT mp-1246113
MMD-2305 Zn3(FeN2)2 4 36 monoclinic C2/c [15] 0.305 . MP 0.00 0.00 . . . . . . DFT mp-1246188
MMD-2328 Y2Fe3N4 4 36 monoclinic C2/c [15] -0.629 . MP 0.13 0.12 . . . . . . DFT mp-1247169
MMD-2678 Mn3(FeN2)2 4 36 monoclinic C2/c [15] -0.116 . MP 0.10 0.12 . . . . . . DFT mp-1245673
MMD-2694 Fe2Ni3N4 4 36 monoclinic C2/c [15] 0.277 . MP 0.00 0.00 . . . . . . DFT mp-1246184
MMD-2696 Fe2Co3N4 4 36 monoclinic C2/c [15] 0.196 . MP 0.00 0.00 . . . . . . DFT mp-1246230
MMD-2965 Y2Mn3N4 4 36 monoclinic C2/c [15] -0.781 . MP 0.16 0.15 . . . . . . DFT mp-1246072
MMD-2976 Mn3(GaN2)2 4 36 monoclinic C2/c [15] 0.014 . MP 0.33 0.36 . . . . . . DFT mp-1246611
MMD-2982 Mn3(CrN2)2 4 36 monoclinic C2/c [15] -0.233 . MP 0.34 0.39 . . . . . . DFT mp-1246904
MMD-2983 Mn5(GeN3)2 4 52 monoclinic C2/c [15] 0.171 . MP 0.36 0.38 . . . . . . DFT mp-1246919
MMD-3001 Ti(MnP6)2 4 60 monoclinic C2/c [15] -0.398 . MP 0.03 0.02 . . . . . . DFT mp-16977
MMD-3004 Mn2NbP12 4 60 monoclinic C2/c [15] -0.387 0 (stable) MP 0.04 0.03 . . . . . . DFT mp-17867
MMD-3007 Mn2MoP12 4 60 monoclinic C2/c [15] -0.356 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-18302
MMD-3048 Mn(GaS2)2 6 42 monoclinic C2/c [15] -0.624 . MP 0.71 0.39 . . . . . . DFT mp-622375
MMD-3051 Mn(GaS2)2 12 84 monoclinic C2/c [15] -0.621 . MP 0.71 0.39 . . . . . . DFT mp-662815
MMD-3114 Y(NiB)2 4 20 monoclinic C2/c [15] -0.571 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1079994
MMD-3327 Cr2Ni3N4 4 36 monoclinic C2/c [15] 0.030 . MP 0.12 0.14 . . . . . . DFT mp-1245694
MMD-3343 Y2Ni3N4 4 36 monoclinic C2/c [15] -0.529 . MP 0.00 0.00 . . . . . . DFT mp-1246796
MMD-3399 V(NiP4)4 4 84 monoclinic C2/c [15] -0.319 . MP 0.00 0.00 . . . . . . DFT mp-30540
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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