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: Y-Ga-Ni (9 entries found)
Displaying 50 entries out of 56 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-103 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT DOI link
MMD-139 Co6N 2 14 orthorhombic Pnnm [58] 0.081 0.081 AGA search 1.21 1.37 b -0.06 -0.68 -0.62 . . DFT DOI link
MMD-201 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-202 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-203 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-204 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-205 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-206 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-207 Co2N 2 6 orthorhombic Pnnm [58] 0.065 0.065 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-208 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-209 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-211 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-212 Co2N 2 6 orthorhombic Pnnm [58] 0.065 0.065 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-214 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-215 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-216 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-217 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-218 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-219 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-220 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-221 Co2N 8 24 orthorhombic Pnnm [58] 0.065 0.065 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-222 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-223 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-286 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-287 Co2N 2 6 orthorhombic Pnnm [58] 0.064 0.064 AGA search 0.00 0.00 . . . . . . DFT MS
MMD-901 MnS2 2 6 orthorhombic Pnnm [58] -0.531 0.037 MP 0.32 0.27 b 0.30 -0.18 -0.48 . . DFT mp-1018804
MMD-904 MnB4 2 10 orthorhombic Pnnm [58] -0.280 0.007 MP 0.11 0.18 c 0.22 0.12 -0.10 . . DFT mp-1078253
MMD-1005 Mn14Si23 2 74 orthorhombic Pnnm [58] 0.161 0.586 MP 0.54 0.49 . . . . . . DFT mp-650285
MMD-1011 MnP2 2 6 orthorhombic Pnnm [58] -0.434 0.037 MP 0.33 0.29 a -0.41 -0.19 0.22 . . DFT mp-754064
MMD-1065 FeB4 2 10 orthorhombic Pnnm [58] -0.176 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1079437
MMD-1066 FeN2 2 6 orthorhombic Pnnm [58] 0.179 0.268 MP 0.04 0.06 c 1.14 0.99 -0.15 . . DFT mp-1080202
MMD-1160 FeS2 2 6 orthorhombic Pnnm [58] -0.528 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1522
MMD-1172 Fe2C 2 6 orthorhombic Pnnm [58] 0.006 0.006 MP 1.07 1.32 a -1.01 0.29 1.30 . . DFT mp-1871
MMD-1176 FeP2 2 6 orthorhombic Pnnm [58] -0.545 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-20027
MMD-1177 FeAs2 2 6 orthorhombic Pnnm [58] -0.250 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-2008
MMD-1266 FeSe2 2 6 orthorhombic Pnnm [58] -0.355 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-760
MMD-1305 CoAs2 2 6 orthorhombic Pnnm [58] -0.288 0.020 MP 0.00 0.00 . . . . . . DFT mp-1018672
MMD-1388 CoSe2 2 6 orthorhombic Pnnm [58] -0.294 0 (stable) MP 0.19 0.13 a -0.01 0.11 0.12 . . DFT mp-20862
MMD-1396 Co2C 2 6 orthorhombic Pnnm [58] 0.049 0.049 MP 0.03 0.04 c 0.15 0.04 -0.12 . . DFT mp-22488
MMD-1397 Co2N 2 6 orthorhombic Pnnm [58] 0.065 0.065 MP 0.00 0.00 . . . . . . DFT mp-22631
MMD-1416 Al13Co4 6 102 orthorhombic Pnnm [58] -0.383 0.009 MP 0.00 0.00 . . . . . . DFT mp-30751
MMD-1428 Y3Co2 4 20 orthorhombic Pnnm [58] -0.154 0.011 MP 0.01 0.00 . . . . . . DFT mp-616512
MMD-1464 NiSe2 2 6 orthorhombic Pnnm [58] -0.239 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1071078
MMD-1557 NiAs2 2 6 orthorhombic Pnnm [58] -0.247 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-19814
MMD-1634 NiS2 2 6 orthorhombic Pnnm [58] -0.243 0.055 MP 0.00 0.00 . . . . . . DFT mp-849059
MMD-1975 Co(C2N3)2 2 22 orthorhombic Pnnm [58] 0.346 . MP 0.27 0.22 . . . . . . DFT mp-22403
MMD-2143 Zr6FeS2 4 36 orthorhombic Pnnm [58] -0.821 . MP 0.00 0.00 . . . . . . DFT mp-1207526
MMD-2151 Y(Fe2Ge)2 2 14 orthorhombic Pnnm [58] -0.327 . MP 1.16 0.91 . . . . . . DFT mp-1207830
MMD-2327 Fe4Se3N2 2 18 orthorhombic Pnnm [58] 0.129 . MP 0.16 0.14 . . . . . . DFT mp-1247160
MMD-2774 MnGaNi2 14 56 orthorhombic Pnnm [58] -0.270 . MP 1.04 1.01 . . . . . . DFT mp-606675
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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