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 / Atom0.231 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.326 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. |
Density6.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToGeTe |
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 |
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 205.8 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 288.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 1 0> | 291.1 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 150.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 213.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 174.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 213.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 343.0 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 82.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 247.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 349.3 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 155.2 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 291.1 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 58.2 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 71.3 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 349.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 123.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 343.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 329.3 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 68.6 |
ZnSe (mp-1190) | <1 1 1> | <1 1 1> | 166.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 150.9 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 174.6 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 194.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 123.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 68.6 |
GaAs (mp-2534) | <1 1 1> | <1 1 1> | 166.4 |
BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 118.8 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 58.2 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 71.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 164.7 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 205.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 58.2 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 123.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 68.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 174.6 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 343.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 310.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 288.2 |
CdS (mp-672) | <0 0 1> | <1 1 0> | 77.6 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 271.7 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 315.6 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 155.2 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 155.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 68.6 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 213.5 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 213.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 174.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 309.0 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 329.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
3 | 11 | 13 | 3 | 0 | 0 |
11 | 3 | 13 | -3 | 0 | 0 |
13 | 13 | 2 | 0 | 0 | 0 |
3 | -3 | 0 | -2 | 0 | 0 |
0 | 0 | 0 | 0 | -2 | 3 |
0 | 0 | 0 | 0 | 3 | -4 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-648.6 | 643.3 | 42.1 | -1703.5 | 0 | 0 |
643.3 | -648.7 | 42.1 | 1703.5 | 0 | 0 |
42.1 | 42.1 | -47.6 | 0 | 0 | 0 |
-1703.5 | 1703.5 | 0 | -5004.5 | 0 | 0 |
0 | 0 | 0 | 0 | -5004.5 | -3407 |
0 | 0 | 0 | 0 | -3407 | -2583.9 |
Shear Modulus GV-3 GPa |
Bulk Modulus KV9 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR9 GPa |
Shear Modulus GVRH-2 GPa |
Bulk Modulus KVRH9 GPa |
Elastic Anisotropy47.36 |
Poisson's Ratio0.61 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LaTlHg2 (mp-972971) | 0.0071 | 0.007 | 3 |
CeInAu2 (mp-636232) | 0.0068 | 0.000 | 3 |
UInNi2 (mp-646821) | 0.0071 | 0.133 | 3 |
Gd2TlCd (mp-866608) | 0.0067 | 0.138 | 3 |
Ga2CoRu (mp-865779) | 0.0071 | 0.004 | 3 |
LiMgSnPd (mp-7555) | 0.0099 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0099 | 0.088 | 4 |
LiMgSbPt (mp-571584) | 0.0099 | 0.086 | 4 |
LiMgSbPd (mp-10179) | 0.0099 | 0.096 | 4 |
LiMgSnPt (mp-11806) | 0.0099 | 0.000 | 4 |
GaFe3 (mp-672661) | 0.0088 | 0.038 | 2 |
Rb3Tc (mp-974820) | 0.0088 | 1.260 | 2 |
TmTe (mp-571233) | 0.0081 | 0.143 | 2 |
PmAg3 (mp-862878) | 0.0085 | 0.000 | 2 |
RbS (mp-1057750) | 0.0090 | 0.494 | 2 |
Br (mp-673171) | 0.0099 | 0.630 | 1 |
Ti (mp-73) | 0.0099 | 0.112 | 1 |
I (mp-684663) | 0.0099 | 0.469 | 1 |
Cr (mp-90) | 0.0099 | 0.000 | 1 |
Bi (mp-568610) | 0.0099 | 0.136 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ge_d Te |
Final Energy/Atom-3.6497 eV |
Corrected Energy-7.2995 eV
-7.2995 eV = -7.2995 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)