Final Magnetic Moment10.791 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom0.064 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.237 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density10.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnPt + Mn |
Band Gap0.000 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <1 1 1> | 0.001 | 183.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.002 | 30.3 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.003 | 42.8 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.008 | 128.3 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.010 | 136.1 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.011 | 149.7 |
MoS2 (mp-1434) | <1 1 0> | <1 1 0> | 0.014 | 235.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.014 | 192.5 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.015 | 26.2 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.015 | 30.3 |
WS2 (mp-224) | <1 1 0> | <1 1 0> | 0.015 | 235.3 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.015 | 183.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.016 | 192.5 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | 0.017 | 299.5 |
MoS2 (mp-1434) | <1 1 1> | <1 1 0> | 0.017 | 235.3 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.017 | 42.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.017 | 42.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.018 | 192.5 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.019 | 78.6 |
ZrO2 (mp-2858) | <1 1 -1> | <1 1 0> | 0.023 | 320.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.028 | 64.2 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 0.029 | 226.9 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.030 | 235.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.035 | 183.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.039 | 332.8 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.042 | 104.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.043 | 256.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.049 | 75.6 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.049 | 26.2 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.049 | 166.4 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.050 | 26.2 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.057 | 60.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.057 | 151.3 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.058 | 30.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.060 | 75.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.063 | 30.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.063 | 317.6 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.067 | 42.8 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.068 | 52.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.072 | 107.0 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.073 | 42.8 |
WS2 (mp-224) | <1 0 1> | <1 1 0> | 0.075 | 278.1 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.077 | 287.4 |
Cu (mp-30) | <1 1 1> | <1 1 0> | 0.078 | 342.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 0.082 | 85.6 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.084 | 107.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.085 | 136.1 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.090 | 242.0 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.093 | 75.6 |
YVO4 (mp-19133) | <1 0 0> | <1 1 1> | 0.093 | 183.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
121 | 74 | 74 | 0 | 0 | 0 |
74 | 121 | 74 | 0 | 0 | 0 |
74 | 74 | 121 | 0 | 0 | 0 |
0 | 0 | 0 | 83 | 0 | 0 |
0 | 0 | 0 | 0 | 83 | 0 |
0 | 0 | 0 | 0 | 0 | 83 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
15.4 | -5.9 | -5.9 | 0 | 0 | 0 |
-5.9 | 15.4 | -5.9 | 0 | 0 | 0 |
-5.9 | -5.9 | 15.4 | 0 | 0 | 0 |
0 | 0 | 0 | 12 | 0 | 0 |
0 | 0 | 0 | 0 | 12 | 0 |
0 | 0 | 0 | 0 | 0 | 12 |
Shear Modulus GV59 GPa |
Bulk Modulus KV90 GPa |
Shear Modulus GR41 GPa |
Bulk Modulus KR90 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH90 GPa |
Elastic Anisotropy2.19 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZnCu2Ni (mp-30593) | 0.1125 | 0.005 | 3 |
CrCoPt2 (mp-570863) | 0.0492 | 0.000 | 3 |
LiCa6Ge (mp-12609) | 0.0000 | 0.180 | 3 |
GaFeNi2 (mp-1065359) | 0.0412 | 0.066 | 3 |
GaCo2Ni (mp-1018060) | 0.0157 | 0.075 | 3 |
Cr8Ni50Mo15W2 (mp-767372) | 0.2155 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.3608 | 0.118 | 4 |
CrFeCoNi (mp-1096923) | 0.4019 | 0.193 | 4 |
Ce3Ga (mp-991416) | 0.0000 | 0.000 | 2 |
DySn3 (mp-570860) | 0.0000 | 0.029 | 2 |
Nb3Fe (mp-999440) | 0.0000 | 0.342 | 2 |
CrIr3 (mp-12083) | 0.0000 | 0.000 | 2 |
TmPb3 (mp-19820) | 0.0000 | 0.000 | 2 |
U (mp-1008669) | 0.0000 | 0.372 | 1 |
Na (mp-974558) | 0.0000 | 0.001 | 1 |
Br (mp-998870) | 0.0000 | 0.666 | 1 |
Mn (mp-8634) | 0.0000 | 0.083 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Pt |
Final Energy/Atom-8.3253 eV |
Corrected Energy-33.3011 eV
-33.3011 eV = -33.3011 eV (uncorrected energy)
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)