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-1.352 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.007 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiIO + TeO2 |
Band Gap2.412 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
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SubclassificationLCEBR†
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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] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 0> | 203.6 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 285.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 233.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 225.1 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 206.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 233.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 292.0 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 231.0 |
KCl (mp-23193) | <1 0 0> | <1 0 1> | 203.5 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 175.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 292.0 |
BaF2 (mp-1029) | <1 0 0> | <1 0 1> | 203.5 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 225.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 225.1 |
CdS (mp-672) | <1 1 1> | <1 0 1> | 101.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 206.4 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 225.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 275.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 285.3 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 292.0 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 292.0 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 101.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 137.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 225.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 292.0 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 175.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 292.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 68.8 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 300.1 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 233.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 -1> | 231.0 |
BN (mp-984) | <1 0 0> | <1 1 -1> | 215.0 |
BN (mp-984) | <0 0 1> | <0 1 0> | 225.1 |
BN (mp-984) | <1 0 1> | <0 1 0> | 300.1 |
BN (mp-984) | <1 1 0> | <0 1 0> | 300.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 233.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 175.2 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 308.0 |
MoS2 (mp-1434) | <1 0 1> | <1 1 0> | 203.6 |
MoS2 (mp-1434) | <1 1 0> | <1 0 -1> | 231.0 |
Al (mp-134) | <1 0 0> | <0 1 0> | 225.1 |
Al (mp-134) | <1 1 0> | <0 1 0> | 300.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 233.6 |
TeO2 (mp-2125) | <1 1 0> | <0 0 1> | 292.0 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 231.0 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 275.2 |
MgO (mp-1265) | <1 1 0> | <1 0 -1> | 77.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 206.4 |
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 |
---|---|---|---|
SbOF (mp-7609) | 0.5481 | 0.001 | 3 |
Zr2Fe2F3 (mp-743864) | 0.6150 | 0.909 | 3 |
CuClO2 (mp-997104) | 0.6158 | 0.291 | 3 |
Tl2TeO3 (mp-543028) | 0.5530 | 0.000 | 3 |
PrSbO4 (mp-554878) | 0.6207 | 0.616 | 3 |
CoSb2Br2O3 (mp-561493) | 0.7175 | 0.000 | 4 |
Sm3NbSe3O4 (mp-555559) | 0.7210 | 0.024 | 4 |
PrNiSnH (mp-510579) | 0.7364 | 0.000 | 4 |
Li2H2BrN (mp-703306) | 0.7012 | 0.700 | 4 |
AgAsPbS3 (mp-22665) | 0.6071 | 0.000 | 4 |
Al4C3 (mp-743752) | 0.7135 | 0.585 | 2 |
PtCl2 (mp-684670) | 0.7246 | 0.293 | 2 |
TeI (mp-23273) | 0.7455 | 0.017 | 2 |
In2Se3 (mp-672673) | 0.6829 | 0.407 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Te I O |
Final Energy/Atom-4.9012 eV |
Corrected Energy-126.0575 eV
-126.0575 eV = -117.6300 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction)
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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)