Final Magnetic Moment0.000 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 / Atom-0.810 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. |
Density4.88 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypeLine
|
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] |
---|---|---|---|---|
CdTe (mp-406) | <1 1 1> | <1 1 1> | 0.003 | 227.9 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.004 | 212.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.004 | 150.4 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 0.006 | 227.9 |
InSb (mp-20012) | <1 1 1> | <1 1 1> | 0.010 | 227.9 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.015 | 244.4 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.017 | 225.6 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 1> | 0.020 | 227.9 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.025 | 169.2 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 0.026 | 227.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.032 | 150.4 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.037 | 150.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.049 | 212.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.050 | 150.4 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 0.065 | 159.5 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.065 | 150.4 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 0.067 | 186.1 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.072 | 131.6 |
Ge (mp-32) | <1 1 1> | <1 1 1> | 0.090 | 227.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 1> | 0.106 | 227.9 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.109 | 106.3 |
Te2Mo (mp-602) | <0 0 1> | <1 1 1> | 0.110 | 32.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.122 | 244.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.136 | 150.4 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 0.139 | 150.4 |
SiC (mp-11714) | <1 0 0> | <1 1 0> | 0.142 | 186.1 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 0.151 | 282.0 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 0.153 | 282.0 |
Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 0.178 | 94.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.179 | 293.0 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.190 | 94.0 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.196 | 239.3 |
SiC (mp-7631) | <1 1 0> | <1 1 1> | 0.198 | 162.8 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.227 | 227.9 |
CaCO3 (mp-3953) | <1 0 1> | <1 1 0> | 0.230 | 265.8 |
CaCO3 (mp-3953) | <1 1 1> | <1 0 0> | 0.232 | 150.4 |
Ni (mp-23) | <1 1 1> | <1 1 0> | 0.249 | 106.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.253 | 357.2 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 0> | 0.254 | 239.3 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.264 | 53.2 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.269 | 37.6 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 0.284 | 227.9 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.287 | 292.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 0> | 0.292 | 186.1 |
Te2Mo (mp-602) | <1 1 0> | <1 1 0> | 0.300 | 186.1 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.301 | 53.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 0.303 | 282.0 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.306 | 37.6 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.308 | 186.1 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 0> | 0.315 | 79.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
505 | 126 | 126 | 0 | 0 | 0 |
126 | 505 | 126 | 0 | 0 | 0 |
126 | 126 | 505 | 0 | 0 | 0 |
0 | 0 | 0 | 167 | 0 | 0 |
0 | 0 | 0 | 0 | 167 | 0 |
0 | 0 | 0 | 0 | 0 | 167 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.2 | -0.4 | -0.4 | 0 | 0 | 0 |
-0.4 | 2.2 | -0.4 | 0 | 0 | 0 |
-0.4 | -0.4 | 2.2 | 0 | 0 | 0 |
0 | 0 | 0 | 6 | 0 | 0 |
0 | 0 | 0 | 0 | 6 | 0 |
0 | 0 | 0 | 0 | 0 | 6 |
Shear Modulus GV176 GPa |
Bulk Modulus KV253 GPa |
Shear Modulus GR175 GPa |
Bulk Modulus KR253 GPa |
Shear Modulus GVRH176 GPa |
Bulk Modulus KVRH253 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.22 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.037 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
ZrO (mp-10197) | 0.0000 | 0.346 | 2 |
ZrC (mp-2795) | 0.0000 | 0.000 | 2 |
SnTe (mp-1883) | 0.0000 | 0.000 | 2 |
PuS (mp-2086) | 0.0000 | 0.000 | 2 |
ErP (mp-1144) | 0.0000 | 0.000 | 2 |
As (mp-10) | 0.0000 | 0.112 | 1 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.400 | 1 |
C (mp-998866) | 0.0000 | 2.755 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv C |
Final Energy/Atom-9.3711 eV |
Corrected Energy-18.7423 eV
-18.7423 eV = -18.7423 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)