Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom0.000 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density16.39 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.000 | 44.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.000 | 62.2 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.000 | 76.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.001 | 46.7 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.001 | 57.2 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.002 | 22.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.003 | 44.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.003 | 62.2 |
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.003 | 76.2 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.003 | 46.7 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.003 | 57.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.005 | 76.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.009 | 154.0 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 0> | 0.009 | 209.1 |
SiC (mp-8062) | <1 1 1> | <1 1 1> | 0.019 | 133.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.022 | 55.0 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.024 | 275.1 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 0.033 | 231.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.038 | 55.0 |
TiO2 (mp-390) | <1 0 1> | <1 1 0> | 0.040 | 357.9 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.041 | 99.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.042 | 140.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.045 | 46.7 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.046 | 57.2 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.048 | 280.1 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.054 | 77.0 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.055 | 77.0 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.062 | 76.2 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.067 | 124.5 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.072 | 171.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.073 | 143.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.073 | 143.0 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 0.074 | 247.8 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.075 | 247.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 0.075 | 264.1 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.081 | 88.0 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.097 | 140.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.107 | 140.0 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 0.108 | 88.0 |
Al2O3 (mp-1143) | <1 0 1> | <1 1 0> | 0.109 | 264.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 0.123 | 233.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.130 | 46.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 1 0> | 0.132 | 249.0 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 0.155 | 93.4 |
BN (mp-984) | <0 0 1> | <1 1 0> | 0.160 | 108.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.162 | 62.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.163 | 44.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.164 | 88.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.166 | 46.7 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.171 | 46.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
265 | 158 | 158 | 0 | 0 | 0 |
158 | 265 | 158 | 0 | 0 | 0 |
158 | 158 | 265 | 0 | 0 | 0 |
0 | 0 | 0 | 69 | 0 | 0 |
0 | 0 | 0 | 0 | 69 | 0 |
0 | 0 | 0 | 0 | 0 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.8 | -2.5 | -2.5 | 0 | 0 | 0 |
-2.5 | 6.8 | -2.5 | 0 | 0 | 0 |
-2.5 | -2.5 | 6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 14.6 | 0 |
0 | 0 | 0 | 0 | 0 | 14.6 |
Shear Modulus GV63 GPa |
Bulk Modulus KV194 GPa |
Shear Modulus GR62 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH62 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy0.07 |
Poisson's Ratio0.35 |
Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -11.853 | 18.332 | 10.867 | 4.321 | |||
pack_evans_james | -11.852 | 18.332 | 1.205 | 2.778 | |||
vinet | -11.854 | 18.326 | 10.997 | 4.219 | |||
tait | -11.854 | 18.322 | 1.220 | 4.885 | |||
birch_euler | -11.853 | 18.331 | 1.363 | -0.214 | |||
pourier_tarantola | -11.855 | 18.325 | 0.205 | 1.804 | |||
birch_lagrange | -11.864 | 18.333 | 0.751 | 5.553 | |||
murnaghan | -11.850 | 18.345 | 1.181 | 2.686 |
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 | 0.057 | 3 |
YbPrPd2 (mp-981530) | 0.0000 | 0.011 | 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 | 0.163 | 4 |
ErPd (mp-851) | 0.0000 | 0.000 | 2 |
YbRu (mp-567116) | 0.0000 | 0.209 | 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 | 0.339 | 1 |
U (mp-108) | 0.0000 | 0.269 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ta_pv |
Final Energy/Atom-11.8578 eV |
Corrected Energy-11.8578 eV
-11.8578 eV = -11.8578 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)