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: Ni-Se (11 entries found)
Displaying 45 entries out of 45 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-757 Fe3S 4 16 monoclinic P2 [3] -0.072 0.183 AGA search 1.79 1.67 c 0.39 0.14 -0.25 . . DFT MS
MMD-758 Fe3S 8 32 monoclinic C2/m [12] -0.120 0.135 AGA search 1.77 1.55 b -0.51 -0.80 -0.29 . . DFT MS
MMD-759 Fe3S 4 16 triclinic P-1 [2] -0.072 0.182 AGA search 1.44 1.40 a -1.28 -1.21 0.07 . . DFT MS
MMD-760 Fe3S 4 16 orthorhombic Pnma [62] -0.095 0.159 AGA search 1.69 1.67 a -0.30 -0.05 0.25 . . DFT MS
MMD-761 Fe3S 8 32 monoclinic Cm [8] -0.125 0.129 AGA search 1.68 1.39 b -0.06 -0.34 -0.29 . . DFT MS
MMD-762 Fe3S 8 32 monoclinic C2/m [12] -0.142 0.112 AGA search 1.69 1.38 b 0.36 -0.21 -0.57 . . DFT MS
MMD-763 Fe3S 8 32 monoclinic Cm [8] -0.099 0.156 AGA search 1.75 1.64 b 0.09 -0.95 -1.04 . . DFT MS
MMD-764 Fe3S 4 16 triclinic P-1 [2] -0.072 0.182 AGA search 1.44 1.40 b 0.58 -0.29 -0.86 . . DFT MS
MMD-765 Fe3S 8 32 monoclinic C2/m [12] -0.109 0.146 AGA search 1.67 1.38 c 0.72 0.71 -0.01 . . DFT MS
MMD-766 Fe3S 8 32 monoclinic C2/m [12] -0.144 0.111 AGA search 1.69 1.39 b 0.00 -0.17 -0.17 . . DFT MS
MMD-767 Fe3S 4 16 monoclinic P2_1/m [11] -0.118 0.136 AGA search 1.79 1.65 b -0.36 -1.19 -0.83 . . DFT MS
MMD-768 Fe3S 8 32 monoclinic C2/m [12] -0.128 0.126 AGA search 1.83 1.67 a -0.55 -0.11 0.44 . . DFT MS
MMD-769 Fe3S 4 16 monoclinic P2/m [10] -0.132 0.122 AGA search 1.82 1.65 b 0.14 -0.81 -0.96 . . DFT MS
MMD-770 Fe3S 4 16 monoclinic P2_1/m [11] -0.118 0.136 AGA search 1.78 1.65 b 0.43 -0.57 -1.01 . . DFT MS
MMD-798 Fe3S 4 16 orthorhombic Pnma [62] -0.095 0.159 AGA search 1.69 1.67 a -0.28 -0.09 0.19 . . DFT MS
MMD-1050 Fe3S4 3 21 trigonal R3m [160] -0.150 0.368 MP 0.49 0.38 . . . . . . DFT mp-10188
MMD-1087 Fe3S 2 8 hexagonal P6_3/mmc [194] 0.141 0.395 MP 2.08 1.97 ab plane -0.97 . . . . DFT mp-1184373
MMD-1160 FeS2 2 6 orthorhombic Pnnm [58] -0.528 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1522
MMD-1189 FeS 2 4 hexagonal P6_3/mmc [194] -0.249 0.260 MP 0.10 0.09 c 0.03 . . . . DFT mp-2099
MMD-1193 FeS 4 8 orthorhombic Pnma [62] -0.286 0.223 MP 0.00 0.00 . . . . . . DFT mp-21410
MMD-1195 Fe3S4 8 56 cubic Fd-3m [227] -0.354 0.164 MP 0.56 0.43 . . . . . . DFT mp-21515
MMD-1196 Fe7S8 3 45 trigonal P3_1 [144] -0.353 0.160 MP 0.45 0.39 . . . . . . DFT mp-21688
MMD-1202 FeS2 4 12 cubic Pa-3 [205] -0.519 0.009 MP 0.00 0.00 . . . . . . DFT mp-226
MMD-1204 FeS 12 24 monoclinic P2_1/c [14] -0.349 0.160 MP 0.12 0.11 . . . . . . DFT mp-22652
MMD-1210 FeS 12 24 hexagonal P-62c [190] -0.219 0.290 MP 1.13 0.92 ab plane -1.52 . . . . DFT mp-2779
MMD-1221 FeS 2 4 tetragonal P4/nmm [129] -0.509 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-505531
MMD-1228 Fe7S8 4 60 monoclinic C2/c [15] -0.391 0.122 MP 0.21 0.18 . . . . . . DFT mp-542794
MMD-1230 Fe7S8 3 45 trigonal P3_121 [152] -0.393 0.120 MP 0.19 0.17 . . . . . . DFT mp-556435
MMD-1247 FeS2 4 12 orthorhombic Pcca [54] -0.088 0.440 MP 0.84 0.57 a -0.69 -0.10 0.58 . . DFT mp-615366
MMD-1248 FeS 8 16 hexagonal P6_3mc [186] -0.283 0.226 MP 0.00 0.00 . . . . . . DFT mp-616476
MMD-1258 Fe2S 14 42 monoclinic Cm [8] -0.047 0.293 MP 1.29 1.21 . . . . . . DFT mp-684641
MMD-1259 Fe7S12 4 76 monoclinic Pc [7] -0.287 0.237 MP 0.00 0.00 . . . . . . DFT mp-684707
MMD-1263 Fe7S8 2 30 monoclinic P2_1/c [14] -0.354 0.159 MP 0.15 0.13 . . . . . . DFT mp-685128
MMD-1265 Fe3S4 3 21 trigonal R-3m [166] -0.309 0.208 MP 0.19 0.15 . . . . . . DFT mp-7096
MMD-1268 FeS 2 4 trigonal P-3m1 [164] -0.247 0.262 MP 0.47 0.42 ab plane -4.40 . . . . DFT mp-849057
MMD-1269 FeS2 4 12 monoclinic P2/c [13] -0.088 0.441 MP 0.85 0.57 b -0.04 -0.54 -0.51 . . DFT mp-850009
MMD-1270 Fe3S4 4 28 monoclinic C2/m [12] -0.341 0.176 MP 0.00 0.00 . . . . . . DFT mp-850032
MMD-1271 Fe4S5 2 18 tetragonal P4/n [85] -0.452 0.064 MP 0.00 0.00 . . . . . . DFT mp-850083
MMD-1272 Fe7S8 2 30 monoclinic P2_1/c [14] -0.356 0.157 MP 0.17 0.15 . . . . . . DFT mp-850411
MMD-1273 Fe2S 14 42 monoclinic Cm [8] -0.017 0.322 MP 1.17 1.10 . . . . . . DFT mp-851357
MMD-1276 Fe2S3 6 30 trigonal R-3c [167] -0.408 0.113 MP 0.35 0.29 . . . . . . DFT mp-952567
MMD-1291 FeS2 4 12 tetragonal I-42d [122] -0.170 0.358 MP 0.00 0.00 . . . . . . DFT mvc-11070
MMD-1292 FeS2 3 9 trigonal R-3m [166] -0.324 0.204 MP 0.60 0.33 ab plane -1.03 . . . . DFT mvc-11234
MMD-1293 FeS2 16 48 cubic Fd-3m [227] -0.284 0.244 MP 0.61 0.43 . . . . . . DFT mvc-11411
MMD-1294 FeS2 12 36 trigonal R-3m [166] -0.284 0.245 MP 0.61 0.42 ab plane -0.45 . . . . DFT mvc-13558
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: