random selection: Mn-Co (4 entries found)
Displaying 50 entries out of 103 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-848 Co 24 24 cubic Fd-3m [227] 0.198 0.198 MP 1.75 1.76 . . . . . . DFT mp-1072089
MMD-970 ZrMn2 8 24 cubic Fd-3m [227] -0.193 0 (stable) MP 0.51 0.41 a . . . 0.00 . DFT mp-2116
MMD-925 Mn6C 16 112 cubic Fd-3m [227] 0.071 0.120 MP 0.49 0.56 . . . . . . DFT mp-1193506
MMD-989 YMn2 8 24 cubic Fd-3m [227] 0.155 0.155 MP 0.30 0.22 . . . . . . DFT mp-558
MMD-1033 MnS2 16 48 cubic Fd-3m [227] -0.554 0.015 MP 0.98 0.62 <111> . . . -0.35 . DFT mvc-34
MMD-1056 Cr2Fe 8 24 cubic Fd-3m [227] 0.273 0.273 MP 0.58 0.57 . . . . . . DFT mp-1077708
MMD-1057 Fe2Ni 8 24 cubic Fd-3m [227] 0.176 0.222 MP 1.60 1.61 <111> . . . -0.00 . DFT mp-1077745
MMD-1054 Nb2Fe 8 24 cubic Fd-3m [227] 0.577 0.660 MP 0.80 0.54 a . . . 0.00 . DFT mp-1071283
MMD-1055 FeNi2 8 24 cubic Fd-3m [227] 0.107 0.188 MP 1.36 1.36 <111> . . . -0.00 . DFT mp-1072076
MMD-1058 NbFe2 8 24 cubic Fd-3m [227] -0.155 0 (stable) MP 0.83 0.73 a . . . 0.00 . DFT mp-1077790
MMD-1094 Ti2Fe 32 96 cubic Fd-3m [227] -0.223 0.059 MP 0.00 0.00 . . . . . . DFT mp-1192216
MMD-1164 ZrFe2 8 24 cubic Fd-3m [227] -0.299 0 (stable) MP 1.03 0.82 <111> . . . -0.00 . DFT mp-1718
MMD-1161 YFe2 8 24 cubic Fd-3m [227] -0.077 0 (stable) MP 1.08 0.78 <111> . . . -0.00 . DFT mp-1570
MMD-1166 Zr2Fe 32 96 cubic Fd-3m [227] -0.100 0.066 MP 0.15 0.09 . . . . . . DFT mp-17682
MMD-1195 Fe3S4 8 56 cubic Fd-3m [227] -0.354 0.164 MP 0.56 0.43 . . . . . . DFT mp-21515
MMD-1217 AlFe2 8 24 cubic Fd-3m [227] -0.110 0.134 MP 1.16 1.08 a . . . 0.00 . DFT mp-31184
MMD-1224 ScFe2 8 24 cubic Fd-3m [227] -0.282 0 (stable) MP 0.91 0.75 <111> . . . -0.00 . DFT mp-540
MMD-1293 FeS2 16 48 cubic Fd-3m [227] -0.284 0.244 MP 0.61 0.43 . . . . . . DFT mvc-11411
MMD-1340 Zr2Co 32 96 cubic Fd-3m [227] -0.203 0.064 MP 0.00 0.00 . . . . . . DFT mp-1191437
MMD-1338 Ti2Co 32 96 cubic Fd-3m [227] -0.286 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1191331
MMD-1371 YCo2 8 24 cubic Fd-3m [227] -0.179 0 (stable) MP 0.62 0.47 <111> . . . -0.01 . DFT mp-1294
MMD-1384 Co3Se4 8 56 cubic Fd-3m [227] -0.279 0 (stable) MP 0.08 0.06 . . . . . . DFT mp-20456
MMD-1454 CoSe2 16 48 cubic Fd-3m [227] -0.264 0.030 MP 0.00 0.00 . . . . . . DFT mvc-11438
MMD-1431 NbCo2 8 24 cubic Fd-3m [227] -0.168 0.013 MP 0.17 0.15 . . . . . . DFT mp-670
MMD-1412 Ti2Co 8 24 cubic Fd-3m [227] 0.443 0.730 MP 0.37 0.29 . . . . . . DFT mp-30566
MMD-1453 CoS2 16 48 cubic Fd-3m [227] -0.282 0.086 MP 0.00 0.00 . . . . . . DFT mvc-11244
MMD-1404 ScCo2 8 24 cubic Fd-3m [227] -0.352 0 (stable) MP 0.59 0.51 <111> . . . -0.00 . DFT mp-253
MMD-1457 YNi2 8 24 cubic Fd-3m [227] -0.425 0.004 MP 0.00 0.00 . . . . . . DFT mp-1019
MMD-1460 Ni3S4 8 56 cubic Fd-3m [227] -0.384 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1050
MMD-1480 Ni3Se4 8 56 cubic Fd-3m [227] -0.304 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1120781
MMD-1435 TiCo2 8 24 cubic Fd-3m [227] -0.314 0.003 MP 0.27 0.26 . . . . . . DFT mp-695
MMD-1465 NbNi2 8 24 cubic Fd-3m [227] -0.198 0.084 MP 0.24 0.22 <111> . . . -0.00 . DFT mp-1077429
MMD-1445 Co3S4 8 56 cubic Fd-3m [227] -0.453 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-943
MMD-1444 ZrCo2 8 24 cubic Fd-3m [227] -0.328 0 (stable) MP 0.14 0.12 . . . . . . DFT mp-929
MMD-1516 Y4Ni 8 40 cubic Fd-3m [227] 0.242 0.436 MP 0.08 0.03 . . . . . . DFT mp-1207883
MMD-1622 Nb5Ni 16 96 cubic Fd-3m [227] 0.127 0.203 MP 0.00 0.00 . . . . . . DFT mp-669699
MMD-1692 Zr3N4 8 56 cubic Fd-3m [227] -1.510 0.037 MP 0.00 0.00 . . . . . . DFT mp-754381
MMD-1569 ZrNi2 8 24 cubic Fd-3m [227] -0.429 0.045 MP 0.00 0.00 . . . . . . DFT mp-2250
MMD-1639 ScNi2 8 24 cubic Fd-3m [227] -0.524 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-850
MMD-1554 Ti2Ni 32 96 cubic Fd-3m [227] -0.289 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1808
MMD-1643 Sc2Ni 32 96 cubic Fd-3m [227] -0.359 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-867501
MMD-1663 NiS2 16 48 cubic Fd-3m [227] -0.229 0.069 MP 0.00 0.00 . . . . . . DFT mvc-1
MMD-1786 Co3Mo3C 16 112 cubic Fd-3m [227] -0.065 . MP 0.43 0.42 . . . . . . DFT mp-1194380
MMD-1771 Zr4Co2N 16 112 cubic Fd-3m [227] -0.731 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1193346
MMD-1788 Zr(Zn10Co)2 8 184 cubic Fd-3m [227] -0.167 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-1195250
MMD-1779 Co6Mo6C 8 104 cubic Fd-3m [227] -0.077 . MP 0.07 0.07 . . . . . . DFT mp-1193869
MMD-1777 Nb4Co2C 16 112 cubic Fd-3m [227] -0.327 . MP 0.19 0.16 . . . . . . DFT mp-1193683
MMD-1782 V4Co2N 16 112 cubic Fd-3m [227] -0.529 0 (stable) MP 0.25 0.26 . . . . . . DFT mp-1194044
MMD-1780 Nb4Co2N 16 112 cubic Fd-3m [227] -0.509 0 (stable) MP 0.08 0.06 . . . . . . DFT mp-1193905
MMD-1989 Co2CuS4 8 56 cubic Fd-3m [227] -0.438 0 (stable) MP 0.00 0.00 . . . . . . DFT mp-3925

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.

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