Final Magnetic Moment0.028 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-0.148 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.143 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. |
Density8.14 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTlTe + Tl2Te |
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 MauguinI4 [82] |
HallI 4 |
Point Group4 |
Crystal Systemtetragonal |
Topological ClassificationTI*
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SubclassificationNLC†
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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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 123.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 256.9 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 247.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 150.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 123.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 85.6 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 150.6 |
LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 256.9 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 247.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.8 |
LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 256.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 85.6 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 195.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 85.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 195.0 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 85.6 |
CdTe (mp-406) | <1 1 0> | <1 0 0> | 123.8 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 150.6 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 85.6 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 123.8 |
LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 256.9 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 256.9 |
Si (mp-149) | <1 1 1> | <0 0 1> | 256.9 |
Au (mp-81) | <1 0 0> | <0 0 1> | 85.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 171.3 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 150.6 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 256.9 |
YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 247.7 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 1> | 150.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 171.3 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 247.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 123.8 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 256.9 |
MgF2 (mp-1249) | <1 1 0> | <1 0 0> | 123.8 |
MgF2 (mp-1249) | <0 0 1> | <1 1 0> | 175.1 |
MgF2 (mp-1249) | <1 0 0> | <1 1 0> | 175.1 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 171.3 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 171.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Tl_d Te |
Final Energy/Atom-2.8032 eV |
Corrected Energy-44.8507 eV
-44.8507 eV = -44.8507 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)