Final Magnetic Moment0.001 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-1.580 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Topological ClassificationTI*
|
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.000 | 268.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 0.000 | 196.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 0.006 | 196.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 0.007 | 196.3 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.010 | 330.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 0.013 | 176.9 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.014 | 124.0 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.014 | 124.0 |
InP (mp-20351) | <1 0 0> | <1 1 0> | 0.014 | 176.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 0.029 | 196.3 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.031 | 278.9 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.032 | 289.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 0.033 | 278.9 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 0.036 | 155.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.039 | 320.2 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.047 | 340.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 0.054 | 134.3 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.055 | 216.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.056 | 289.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.058 | 204.2 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 0.059 | 320.2 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 0.061 | 278.9 |
TiO2 (mp-390) | <1 0 0> | <0 0 1> | 0.061 | 185.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.062 | 258.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 0.066 | 196.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.068 | 330.6 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.076 | 124.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.076 | 204.2 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.078 | 31.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.078 | 216.9 |
ZnTe (mp-2176) | <1 1 1> | <0 0 1> | 0.079 | 196.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 0.082 | 268.6 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.083 | 206.6 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 0.084 | 289.2 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 0.095 | 289.2 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.101 | 155.0 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.108 | 204.2 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.110 | 340.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.110 | 155.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 0.115 | 247.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.118 | 196.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.123 | 124.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 0.124 | 134.3 |
ZrO2 (mp-2858) | <1 0 1> | <0 0 1> | 0.126 | 340.9 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.127 | 320.2 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 0.132 | 247.9 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.134 | 185.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.135 | 278.9 |
WSe2 (mp-1821) | <1 1 1> | <0 0 1> | 0.138 | 258.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.138 | 196.3 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
81 | 43 | 1 | 1 | 0 | 0 |
43 | 81 | 1 | -1 | 0 | 0 |
1 | 1 | 9 | 0 | 0 | 0 |
1 | -1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 1 |
0 | 0 | 0 | 0 | 1 | 19 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
18 | -9.9 | -0.9 | -45.7 | 0 | 0 |
-9.9 | 18 | -0.9 | 45.7 | 0 | 0 |
-0.9 | -0.9 | 110.2 | 0 | 0 | 0 |
-45.7 | 45.7 | 0 | 2699.8 | 0 | 0 |
0 | 0 | 0 | 0 | 2699.8 | -91.4 |
0 | 0 | 0 | 0 | -91.4 | 55.6 |
Shear Modulus GV12 GPa |
Bulk Modulus KV29 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR8 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy67.65 |
Poisson's Ratio0.34 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ZrBr (mp-504594) | 0.3286 | 0.000 | 2 |
LaBr (mp-27679) | 0.3415 | 0.095 | 2 |
ScCl (mp-27507) | 0.2436 | 0.021 | 2 |
TbBr (mp-27924) | 0.1917 | 0.010 | 2 |
YI (mp-1065933) | 0.3761 | 0.096 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Zr_sv Cl |
Final Energy/Atom-6.4812 eV |
Corrected Energy-25.9247 eV
-25.9247 eV = -25.9247 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)