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-2.732 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.001 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. |
Density4.47 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToScCuO2 |
Band Gap2.317 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 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 1 1> | <0 0 1> | 0.003 | 227.8 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.003 | 63.8 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 0.003 | 218.7 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 0.005 | 282.5 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 0.006 | 173.2 |
InSb (mp-20012) | <1 1 1> | <0 0 1> | 0.006 | 227.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 0.010 | 227.8 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 0.017 | 278.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | 0.021 | 96.5 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.031 | 145.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 0.031 | 109.4 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 0.033 | 173.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 0.042 | 278.6 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 0.060 | 173.2 |
CdWO4 (mp-19387) | <0 1 0> | <0 0 1> | 0.071 | 209.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 0.081 | 118.5 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.082 | 36.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 0.082 | 319.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 0.092 | 118.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 0.092 | 145.8 |
BN (mp-984) | <1 1 1> | <0 0 1> | 0.106 | 309.9 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.106 | 109.4 |
Ge (mp-32) | <1 1 0> | <1 0 0> | 0.107 | 278.6 |
ZnO (mp-2133) | <1 0 0> | <1 1 0> | 0.114 | 193.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.115 | 109.4 |
NdGaO3 (mp-3196) | <0 0 1> | <0 0 1> | 0.115 | 91.1 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 0.117 | 255.2 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 0.117 | 154.9 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 0.126 | 182.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 1 0> | 0.127 | 289.6 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.130 | 54.7 |
NaCl (mp-22862) | <1 0 0> | <1 1 0> | 0.131 | 96.5 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 0.131 | 319.0 |
NaCl (mp-22862) | <1 1 0> | <1 0 0> | 0.133 | 278.6 |
YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 0.136 | 255.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 0.137 | 136.7 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.137 | 255.2 |
MgF2 (mp-1249) | <1 0 1> | <0 0 1> | 0.143 | 182.3 |
Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 0.147 | 255.2 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 0.151 | 291.6 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 0.152 | 227.8 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 0.155 | 193.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 0.157 | 9.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 0 0> | 0.164 | 278.6 |
ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 0.165 | 255.2 |
Au (mp-81) | <1 1 1> | <0 0 1> | 0.165 | 118.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 0.169 | 282.5 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 0.171 | 289.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 0.174 | 319.0 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.195 | 218.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
202 | 64 | 96 | -1 | 0 | 0 |
64 | 202 | 96 | 1 | 0 | 0 |
96 | 96 | 361 | 0 | 0 | 0 |
-1 | 1 | 0 | 21 | 0 | 0 |
0 | 0 | 0 | 0 | 21 | -1 |
0 | 0 | 0 | 0 | -1 | 69 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6 | -1.3 | -1.2 | 0.2 | 0 | 0 |
-1.3 | 6 | -1.2 | -0.2 | 0 | 0 |
-1.2 | -1.2 | 3.4 | 0 | 0 | 0 |
0.2 | -0.2 | 0 | 48.4 | 0 | 0 |
0 | 0 | 0 | 0 | 48.4 | 0.4 |
0 | 0 | 0 | 0 | 0.4 | 14.5 |
Shear Modulus GV56 GPa |
Bulk Modulus KV142 GPa |
Shear Modulus GR37 GPa |
Bulk Modulus KR129 GPa |
Shear Modulus GVRH46 GPa |
Bulk Modulus KVRH135 GPa |
Elastic Anisotropy2.76 |
Poisson's Ratio0.35 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.17 | -0.00 | -0.00 |
-0.00 | 6.17 | -0.00 |
-0.00 | -0.00 | 5.43 |
Dielectric Tensor εij (total) |
||
---|---|---|
16.68 | -0.00 | -0.00 |
-0.00 | 16.68 | -0.00 |
-0.00 | -0.00 | 8.82 |
Polycrystalline dielectric constant
εpoly∞
5.92
|
Polycrystalline dielectric constant
εpoly
14.06
|
Refractive Index n2.43 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sc_sv Cu_pv O |
Final Energy/Atom-7.4625 eV |
Corrected Energy-31.2544 eV
-31.2544 eV = -29.8498 eV (uncorrected energy) - 1.4046 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)