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-0.307 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.038 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. |
Density6.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2Te2Se + Bi2Se3 |
Band Gap0.958 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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
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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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 301.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 110.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 190.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 237.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 332.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 316.8 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 316.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 158.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 237.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 63.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 332.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 15.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 316.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 237.6 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 253.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 269.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 332.7 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 110.9 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 380.2 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 237.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 316.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 237.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 206.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 158.4 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 206.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 332.7 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 237.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 301.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 63.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 237.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 269.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 63.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 269.3 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 142.6 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 126.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 126.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 206.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 332.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 206.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 237.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 316.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 206.0 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 316.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 110.9 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 206.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 332.7 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 110.9 |
BN (mp-984) | <0 0 1> | <1 0 1> | 136.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 380.2 |
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 |
---|---|---|---|
Sb2TeSe2 (mp-8612) | 0.3245 | 0.000 | 3 |
Sb2TeSe2 (mp-571550) | 0.0852 | 0.037 | 3 |
Bi2TeI (mp-23435) | 0.3691 | 0.038 | 3 |
Ge2Sb2Te5 (mp-3534) | 0.2738 | 0.023 | 3 |
Ge3(BiTe3)2 (mp-540687) | 0.2764 | 0.023 | 3 |
LiTi(SeO)2 (mp-1072633) | 0.7151 | 1.437 | 4 |
In2Se3 (mp-1017565) | 0.2862 | 0.051 | 2 |
BiSe (mp-27902) | 0.2805 | 0.006 | 2 |
Bi2Se3 (mp-541837) | 0.2261 | 0.000 | 2 |
Te3As2 (mp-9897) | 0.3041 | 0.009 | 2 |
Sb2Te3 (mp-1201) | 0.3512 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Te Se |
Final Energy/Atom-3.8889 eV |
Corrected Energy-19.4446 eV
-19.4446 eV = -19.4446 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)