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-0.812 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density4.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgTe |
Band Gap0.629 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 |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 250.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 214.5 |
C (mp-48) | <1 1 0> | <1 0 0> | 321.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 178.8 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 252.8 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 252.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 303.3 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 202.2 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 143.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 286.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 321.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 107.3 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 247.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 309.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 143.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 250.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 321.8 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 321.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 321.8 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 286.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 143.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 202.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 247.7 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 35.8 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 50.6 |
InP (mp-20351) | <1 1 1> | <1 1 1> | 61.9 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 202.2 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 303.3 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 151.7 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 151.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | 178.8 |
CdWO4 (mp-19387) | <1 1 0> | <1 0 0> | 286.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 178.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 321.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 250.3 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 107.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 357.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 286.0 |
BN (mp-984) | <0 0 1> | <1 1 0> | 151.7 |
BN (mp-984) | <1 1 0> | <1 0 0> | 321.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 61.9 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 250.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 61.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 143.0 |
Al (mp-134) | <1 1 0> | <1 1 0> | 202.2 |
Al (mp-134) | <1 1 1> | <1 1 1> | 247.7 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 303.3 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 309.6 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 214.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
95 | 34 | 34 | 0 | 0 | 0 |
34 | 95 | 34 | 0 | 0 | 0 |
34 | 34 | 95 | 0 | 0 | 0 |
0 | 0 | 0 | 34 | 0 | 0 |
0 | 0 | 0 | 0 | 34 | 0 |
0 | 0 | 0 | 0 | 0 | 34 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
13.1 | -3.5 | -3.5 | 0 | 0 | 0 |
-3.5 | 13.1 | -3.5 | 0 | 0 | 0 |
-3.5 | -3.5 | 13.1 | 0 | 0 | 0 |
0 | 0 | 0 | 29.2 | 0 | 0 |
0 | 0 | 0 | 0 | 29.2 | 0 |
0 | 0 | 0 | 0 | 0 | 29.2 |
Shear Modulus GV33 GPa |
Bulk Modulus KV54 GPa |
Shear Modulus GR32 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH32 GPa |
Bulk Modulus KVRH54 GPa |
Elastic Anisotropy0.02 |
Poisson's Ratio0.25 |
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 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Te |
Final Energy/Atom-3.1820 eV |
Corrected Energy-6.3640 eV
-6.3640 eV = -6.3640 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)