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-1.230 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. |
Density3.24 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.356 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 MauguinI4/mmm [139] |
Hall-I 4 2 |
Point Group4/mmm |
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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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] |
---|---|---|---|---|
CdTe (mp-406) | <1 0 0> | <0 0 1> | 0.001 | 87.7 |
InSb (mp-20012) | <1 0 0> | <0 0 1> | 0.003 | 87.7 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 0.005 | 260.0 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.005 | 101.9 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 0.007 | 87.7 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.009 | 220.6 |
Au (mp-81) | <1 0 0> | <0 0 1> | 0.016 | 87.7 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.020 | 312.0 |
MgF2 (mp-1249) | <1 0 0> | <0 0 1> | 0.022 | 87.7 |
GdScO3 (mp-5690) | <0 1 1> | <1 1 0> | 0.023 | 220.6 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.027 | 156.0 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.028 | 312.0 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 0.035 | 52.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.035 | 175.4 |
Al2O3 (mp-1143) | <1 1 0> | <1 1 0> | 0.037 | 220.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.041 | 312.0 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 0> | 0.041 | 220.6 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 0.042 | 147.1 |
WS2 (mp-224) | <1 1 0> | <1 0 0> | 0.043 | 156.0 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.044 | 87.7 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 0.044 | 87.7 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.047 | 294.1 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.051 | 220.6 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 0.059 | 147.1 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.063 | 52.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.064 | 175.4 |
C (mp-66) | <1 1 0> | <1 0 0> | 0.066 | 312.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.067 | 312.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 0.068 | 220.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 0.069 | 312.0 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 0.072 | 87.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 0.073 | 156.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 0.086 | 208.0 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 0.091 | 208.0 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | 0.099 | 312.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 0.100 | 220.6 |
SiC (mp-11714) | <1 0 1> | <1 1 1> | 0.101 | 228.9 |
WS2 (mp-224) | <1 1 1> | <1 0 0> | 0.104 | 156.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.107 | 312.0 |
TbScO3 (mp-31119) | <0 1 1> | <1 1 0> | 0.109 | 220.6 |
GaTe (mp-542812) | <1 0 0> | <1 0 0> | 0.115 | 312.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 0.119 | 312.0 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.132 | 220.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 0.132 | 147.1 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.136 | 156.0 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 0.137 | 52.0 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.139 | 260.0 |
TeO2 (mp-2125) | <1 0 1> | <1 1 1> | 0.141 | 228.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.155 | 294.1 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.155 | 156.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
54 | 15 | 15 | 0 | 0 | 0 |
15 | 57 | 25 | 0 | 0 | 0 |
15 | 25 | 57 | 0 | 0 | 0 |
0 | 0 | 0 | 20 | 0 | 0 |
0 | 0 | 0 | 0 | 9 | 0 |
0 | 0 | 0 | 0 | 0 | 9 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
20.7 | -3.7 | -3.7 | 0 | 0 | 0 |
-3.7 | 22.4 | -8.9 | 0 | 0 | 0 |
-3.7 | -8.9 | 22.4 | 0 | 0 | 0 |
0 | 0 | 0 | 49.2 | 0 | 0 |
0 | 0 | 0 | 0 | 117.2 | 0 |
0 | 0 | 0 | 0 | 0 | 117.2 |
Shear Modulus GV15 GPa |
Bulk Modulus KV31 GPa |
Shear Modulus GR13 GPa |
Bulk Modulus KR31 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH31 GPa |
Elastic Anisotropy0.91 |
Poisson's Ratio0.30 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.22 | 0.00 | -0.00 |
0.00 | 4.06 | 0.00 |
-0.00 | 0.00 | 4.06 |
Dielectric Tensor εij (total) |
||
---|---|---|
5.70 | 0.00 | -0.00 |
0.00 | 7.27 | 0.00 |
-0.00 | 0.00 | 7.27 |
Polycrystalline dielectric constant
εpoly∞
3.78
|
Polycrystalline dielectric constant
εpoly
6.74
|
Refractive Index n1.94 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: K_sv Cu_pv O |
Final Energy/Atom-4.3817 eV |
Corrected Energy-55.3278 eV
Uncorrected energy = -52.5798 eV
Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV
Corrected energy = -55.3278 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)