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-0.486 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.028 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. |
Density4.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTe2Br + BiBr3 |
Band Gap1.100 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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> | 301.2 |
LaAlO3 (mp-2920) | <1 0 1> | <1 -1 0> | 291.4 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 170.5 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 180.7 |
AlN (mp-661) | <1 1 0> | <0 1 -1> | 267.5 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 180.7 |
GaN (mp-804) | <1 0 0> | <0 1 -1> | 267.5 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 267.5 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 225.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 280.3 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 301.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 225.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 301.2 |
CdS (mp-672) | <1 0 1> | <1 0 -1> | 255.7 |
LiF (mp-1138) | <1 1 0> | <1 -1 -1> | 213.7 |
Te2W (mp-22693) | <0 0 1> | <1 -1 0> | 291.4 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 301.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 280.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 263.6 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 280.3 |
BN (mp-984) | <0 0 1> | <1 -1 -1> | 213.7 |
BN (mp-984) | <1 0 0> | <1 0 1> | 212.9 |
BN (mp-984) | <1 0 1> | <1 0 0> | 225.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 0> | 212.8 |
LiNbO3 (mp-3731) | <1 0 0> | <1 -1 0> | 291.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 301.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 225.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 280.3 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 301.2 |
TeO2 (mp-2125) | <0 1 0> | <1 -1 -1> | 213.7 |
TeO2 (mp-2125) | <1 0 0> | <1 -1 -1> | 213.7 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 301.2 |
SiC (mp-7631) | <0 0 1> | <1 1 -1> | 223.9 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 301.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 301.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 -1 -1> | 213.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 1 0> | 212.8 |
LiTaO3 (mp-3666) | <1 0 0> | <1 -1 0> | 291.4 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 212.8 |
SiC (mp-11714) | <0 0 1> | <1 1 -1> | 223.9 |
MgO (mp-1265) | <1 0 0> | <1 -1 0> | 291.4 |
MgO (mp-1265) | <1 1 0> | <0 1 -1> | 178.3 |
SiC (mp-11714) | <1 0 0> | <1 -1 -1> | 213.7 |
TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 205.9 |
TiO2 (mp-2657) | <1 1 1> | <1 -1 0> | 291.4 |
Ga2O3 (mp-886) | <1 0 -1> | <0 1 1> | 186.8 |
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 274.5 |
C (mp-66) | <1 0 0> | <0 0 1> | 301.2 |
Au (mp-81) | <1 0 0> | <1 -1 0> | 194.3 |
Mg (mp-153) | <1 0 0> | <0 1 -1> | 267.5 |
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 |
---|---|---|---|
Zr(Se2Cl3)2 (mp-30113) | 0.5838 | 0.000 | 3 |
Zr(TeCl)6 (mp-31304) | 0.5803 | 0.007 | 3 |
Hf(TeCl)6 (mp-31305) | 0.5956 | 0.006 | 3 |
CoBi2O7 (mvc-7802) | 0.5063 | 0.251 | 3 |
TaBiO5 (mvc-8847) | 0.5251 | 0.227 | 3 |
LiV2O5F (mp-766776) | 0.6452 | 0.047 | 4 |
Ba3SrSb2O9 (mp-555078) | 0.6255 | 0.000 | 4 |
Na2W(OF2)2 (mp-541649) | 0.6518 | 0.000 | 4 |
BaCaAgF7 (mvc-10396) | 0.6223 | 0.056 | 4 |
BaCaMnF7 (mvc-10628) | 0.6624 | 0.178 | 4 |
CrN2 (mp-1096935) | 0.5139 | 0.462 | 2 |
TeI4 (mp-651155) | 0.6930 | 0.002 | 2 |
Na2S5 (mp-28127) | 0.6518 | 0.000 | 2 |
RbMnH4Cl3O2 (mp-25567) | 0.7102 | 0.001 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Te Br |
Final Energy/Atom-2.8742 eV |
Corrected Energy-44.5112 eV
Uncorrected energy = -40.2392 eV
Composition-based energy adjustment (-0.534 eV/atom x 8.0 atoms) = -4.2720 eV
Corrected energy = -44.5112 eV
|
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)