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-2.638 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. |
Density4.45 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap3.754 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 MauguinI41/a [88] |
HallI 4bw 1bw |
Point Group4/m |
Crystal Systemtetragonal |
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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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.000 | 343.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.000 | 343.8 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.002 | 43.0 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.007 | 343.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.010 | 85.9 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.010 | 43.0 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.012 | 170.2 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.015 | 300.8 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.021 | 240.8 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 0.022 | 343.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.023 | 214.8 |
LiAlO2 (mp-3427) | <1 1 1> | <0 0 1> | 0.023 | 214.8 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.029 | 85.9 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 0.031 | 343.8 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <0 0 1> | 0.031 | 214.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.032 | 214.8 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.033 | 343.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.033 | 214.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 1> | 0.043 | 190.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 0.044 | 343.8 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 0.046 | 286.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.055 | 214.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.057 | 214.8 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.057 | 343.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.058 | 214.8 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 0.064 | 240.8 |
LiAlO2 (mp-3427) | <0 0 1> | <0 0 1> | 0.066 | 214.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 0.068 | 214.8 |
LaF3 (mp-905) | <1 0 1> | <1 0 1> | 0.083 | 286.0 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.083 | 214.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.089 | 300.8 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.090 | 300.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.091 | 120.4 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.098 | 214.8 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.099 | 43.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.101 | 240.8 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.101 | 240.8 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.101 | 170.2 |
Cu (mp-30) | <1 1 0> | <0 0 1> | 0.106 | 343.8 |
WSe2 (mp-1821) | <1 0 0> | <0 0 1> | 0.109 | 300.8 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.110 | 43.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 0.122 | 300.8 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.125 | 43.0 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 0.127 | 300.8 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.134 | 127.8 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 0.134 | 171.9 |
ZrO2 (mp-2858) | <0 0 1> | <0 0 1> | 0.140 | 214.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.142 | 214.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 0.143 | 214.8 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 0.158 | 286.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
36 | 8 | 20 | 0 | 0 | -3 |
8 | 36 | 20 | 0 | 0 | 3 |
20 | 20 | 74 | 0 | 0 | 0 |
0 | 0 | 0 | 13 | 0 | 0 |
0 | 0 | 0 | 0 | 13 | 0 |
-3 | 3 | 0 | 0 | 0 | 3 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
36.3 | -5.6 | -8.5 | 0.0 | 0.0 | 34.2 |
-5.6 | 36.3 | -8.5 | -0.0 | 0.0 | -34.2 |
-8.5 | -8.5 | 18.3 | 0.0 | -0.0 | -0.0 |
0.0 | -0.0 | 0.0 | 74.3 | -0.0 | 0.0 |
0.0 | 0.0 | -0.0 | -0.0 | 74.3 | -0.0 |
34.2 | -34.2 | 0.0 | 0.0 | -0.0 | 381.0 |
Shear Modulus GV12 GPa |
Bulk Modulus KV27 GPa |
Shear Modulus GR7 GPa |
Bulk Modulus KR22 GPa |
Shear Modulus GVRH10 GPa |
Bulk Modulus KVRH25 GPa |
Elastic Anisotropy3.70 |
Poisson's Ratio0.32 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Th Cl |
Final Energy/Atom-5.1241 eV |
Corrected Energy-51.2411 eV
-51.2411 eV = -51.2411 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)