Final Magnetic Moment0.002 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-1.258 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. |
Density10.24 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 MauguinP4/ncc [130] |
HallP 4ab 2n 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.000 | 76.7 |
Ni (mp-23) | <1 0 0> | <1 0 1> | 0.004 | 184.7 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.005 | 76.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.010 | 76.7 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.012 | 218.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 0 1> | 0.014 | 306.8 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.016 | 218.4 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 0.019 | 72.8 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.027 | 218.4 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.030 | 218.4 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 0.031 | 205.9 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.032 | 76.7 |
CsI (mp-614603) | <1 0 0> | <0 0 1> | 0.033 | 306.8 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.035 | 257.4 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 1> | 0.040 | 277.1 |
ZnO (mp-2133) | <1 0 0> | <1 0 1> | 0.043 | 277.1 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.051 | 153.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 0.053 | 218.4 |
ZnTe (mp-2176) | <1 1 0> | <1 1 0> | 0.053 | 218.4 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 0.053 | 205.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 0.054 | 218.4 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.054 | 76.7 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.056 | 154.4 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.064 | 291.2 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 0.064 | 218.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 0.065 | 72.8 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.071 | 257.4 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 1> | 0.080 | 277.1 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 0.081 | 153.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.091 | 76.7 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.092 | 154.4 |
GaTe (mp-542812) | <1 0 1> | <1 1 0> | 0.093 | 291.2 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.103 | 153.4 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.107 | 230.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 1> | 0.111 | 277.1 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 0.119 | 205.9 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.139 | 291.2 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.139 | 72.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.166 | 306.8 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.167 | 257.4 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 0.175 | 230.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.182 | 153.4 |
TiO2 (mp-390) | <1 0 1> | <1 0 1> | 0.184 | 277.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 0.230 | 205.9 |
CaCO3 (mp-3953) | <1 1 0> | <0 0 1> | 0.237 | 153.4 |
BN (mp-984) | <1 1 1> | <1 0 1> | 0.241 | 277.1 |
BN (mp-984) | <1 0 0> | <1 1 0> | 0.250 | 291.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.268 | 257.4 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 0.290 | 205.9 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.295 | 154.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
162 | 70 | 70 | 0 | 0 | 0 |
70 | 241 | 99 | 0 | 0 | 0 |
70 | 99 | 241 | 0 | 0 | 0 |
0 | 0 | 0 | 54 | 0 | 0 |
0 | 0 | 0 | 0 | 37 | 0 |
0 | 0 | 0 | 0 | 0 | 37 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.5 | -1.6 | -1.6 | 0 | 0 | 0 |
-1.6 | 5.3 | -1.7 | 0 | 0 | 0 |
-1.6 | -1.7 | 5.3 | 0 | 0 | 0 |
0 | 0 | 0 | 18.7 | 0 | 0 |
0 | 0 | 0 | 0 | 27.1 | 0 |
0 | 0 | 0 | 0 | 0 | 27.1 |
Shear Modulus GV52 GPa |
Bulk Modulus KV125 GPa |
Shear Modulus GR48 GPa |
Bulk Modulus KR118 GPa |
Shear Modulus GVRH50 GPa |
Bulk Modulus KVRH121 GPa |
Elastic Anisotropy0.48 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaSnS3 (mp-866917) | 0.7456 | 0.295 | 3 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Bi Au O |
Final Energy/Atom-5.2932 eV |
Corrected Energy-183.4296 eV
-183.4296 eV = -169.3838 eV (uncorrected energy) - 14.0458 eV (MP Anion Correction)
|
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)