Final Magnetic Moment0.003 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-0.199 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density7.73 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi4Te3 + Bi2Te3 |
Band Gap0.019 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
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SubclassificationSEBR†
|
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> | 226.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 226.1 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 156.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 260.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 313.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 226.1 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 330.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 208.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 52.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 226.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 278.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 278.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 121.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 347.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 330.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 208.7 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 260.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 226.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 69.6 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 347.8 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 278.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 208.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 208.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 313.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 313.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 121.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 278.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 278.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 243.4 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 208.7 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 208.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 347.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 278.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 278.2 |
Bi2Te3 (mp-34202) | <1 0 0> | <0 0 1> | 139.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 365.2 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 278.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 191.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 208.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 226.1 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 208.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 243.4 |
Al (mp-134) | <1 1 1> | <0 0 1> | 208.7 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 121.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 17.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 52.2 |
BN (mp-984) | <0 0 1> | <0 0 1> | 69.6 |
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 |
---|---|---|---|
Bi2PbSe4 (mp-675543) | 0.1689 | 0.000 | 3 |
Sb2Te4Pb (mp-31507) | 0.1276 | 0.006 | 3 |
Bi4Te7Pb (mp-23005) | 0.1499 | 0.000 | 3 |
GeBi4Te7 (mp-29644) | 0.1624 | 0.003 | 3 |
Sn(SbTe2)2 (mp-27947) | 0.1458 | 0.000 | 3 |
Na3Ni2SbO6 (mp-971678) | 0.4634 | 0.000 | 4 |
Li2VO2F (mp-763844) | 0.5031 | 0.131 | 4 |
Li2VO2F (mp-763174) | 0.4763 | 0.150 | 4 |
Li2VO2F (mp-763175) | 0.4748 | 0.174 | 4 |
Na3Co2SbO6 (mp-19087) | 0.4914 | 0.000 | 4 |
SbTe (mp-7716) | 0.0903 | 0.009 | 2 |
Bi8Se7 (mp-680214) | 0.1154 | 0.009 | 2 |
Bi8Te9 (mp-580062) | 0.1690 | 0.001 | 2 |
Sb2Te3 (mp-1201) | 0.1762 | 0.000 | 2 |
Bi2Te3 (mp-34202) | 0.1685 | 0.000 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4813 | 0.139 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Te |
Final Energy/Atom-3.7138 eV |
Corrected Energy-47.0974 eV
Uncorrected energy = -44.5654 eV
Composition-based energy adjustment (-0.422 eV/atom x 6.0 atoms) = -2.5320 eV
Corrected energy = -47.0974 eV
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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)