Final Magnetic Moment4.362 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 / Atom-0.042 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density7.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnNi3 + 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] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 76.5 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.000 | 108.2 |
Al (mp-134) | <1 1 1> | <1 0 0> | 0.001 | 85.0 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 76.5 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.002 | 108.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.002 | 246.6 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.002 | 36.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.003 | 76.5 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.004 | 108.2 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.006 | 132.3 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.009 | 180.4 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.016 | 96.2 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.018 | 110.6 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.019 | 272.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 0.022 | 85.0 |
KP(HO2)2 (mp-23959) | <0 1 1> | <1 1 0> | 0.025 | 108.2 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.027 | 235.7 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 0.029 | 204.1 |
TbScO3 (mp-31119) | <1 0 1> | <1 1 0> | 0.033 | 168.4 |
WS2 (mp-224) | <1 1 0> | <1 1 1> | 0.033 | 235.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.035 | 48.1 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.035 | 48.1 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.036 | 58.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.037 | 44.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 0.038 | 297.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.041 | 246.6 |
C (mp-66) | <1 1 1> | <1 0 0> | 0.042 | 178.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.043 | 76.5 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.045 | 191.5 |
ZrO2 (mp-2858) | <1 1 -1> | <1 0 0> | 0.046 | 229.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.048 | 136.1 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.050 | 216.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.051 | 108.2 |
WSe2 (mp-1821) | <1 1 1> | <1 1 0> | 0.053 | 264.6 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 0.054 | 178.6 |
LiGaO2 (mp-5854) | <1 1 1> | <1 1 1> | 0.056 | 220.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 0.058 | 238.1 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.059 | 246.6 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 0.060 | 168.4 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.061 | 110.6 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.063 | 264.6 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.065 | 76.5 |
WS2 (mp-224) | <1 0 0> | <1 1 0> | 0.066 | 180.4 |
ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 0.066 | 216.5 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.066 | 289.1 |
GdScO3 (mp-5690) | <1 0 1> | <1 1 0> | 0.072 | 168.4 |
C (mp-48) | <1 1 1> | <1 1 0> | 0.073 | 168.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.077 | 108.2 |
ZnO (mp-2133) | <1 1 0> | <1 0 0> | 0.080 | 153.1 |
C (mp-66) | <1 0 0> | <1 1 1> | 0.081 | 103.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 75 | 75 | 0 | 0 | 0 |
75 | 70 | 75 | 0 | 0 | 0 |
75 | 75 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | 107 | 0 | 0 |
0 | 0 | 0 | 0 | 107 | 0 |
0 | 0 | 0 | 0 | 0 | 107 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-130.2 | 67.4 | 67.4 | 0 | 0 | 0 |
67.4 | -130.2 | 67.4 | 0 | 0 | 0 |
67.4 | 67.4 | -130.2 | 0 | 0 | 0 |
0 | 0 | 0 | 9.3 | 0 | 0 |
0 | 0 | 0 | 0 | 9.3 | 0 |
0 | 0 | 0 | 0 | 0 | 9.3 |
Shear Modulus GV63 GPa |
Bulk Modulus KV73 GPa |
Shear Modulus GR-7 GPa |
Bulk Modulus KR73 GPa |
Shear Modulus GVRH28 GPa |
Bulk Modulus KVRH73 GPa |
Elastic Anisotropy-53.17 |
Poisson's Ratio0.33 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
HoTmZn2 (mp-983126) | 0.0000 | 0.000 | 3 |
Pm2PtAu (mp-982772) | 0.0000 | 0.000 | 3 |
Nd2IrAu (mp-973606) | 0.0000 | 0.063 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.007 | 3 |
YTmAl2 (mp-980662) | 0.0000 | 0.016 | 3 |
TiFeCoSb (mp-998973) | 0.0000 | 0.186 | 4 |
TiAlFeCo (mp-998980) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VFeCoSi (mp-1066609) | 0.0000 | 0.002 | 4 |
VFeCoSb (mp-1066862) | 0.0000 | 0.164 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.228 | 2 |
PrIn (mp-20023) | 0.0000 | 0.000 | 2 |
ReC (mp-1009731) | 0.0000 | 1.115 | 2 |
ScCu (mp-1169) | 0.0000 | 0.000 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Ge (mp-998883) | 0.0000 | 0.340 | 1 |
U (mp-108) | 0.0000 | 0.271 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Ni_pv |
Final Energy/Atom-7.5123 eV |
Corrected Energy-15.0245 eV
-15.0245 eV = -15.0245 eV (uncorrected energy)
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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)