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-2.737 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. |
Density6.72 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/mmm [123] |
Hall-P 4 2 |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological ClassificationSM*
|
SubclassificationES†
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Crossing TypeLine
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.000 | 162.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.001 | 144.0 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.001 | 36.0 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 0.033 | 276.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.044 | 18.0 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 1> | 0.068 | 118.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 0.083 | 378.1 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 0.102 | 162.0 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.127 | 140.9 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 0.134 | 281.8 |
C (mp-48) | <0 0 1> | <1 0 0> | 0.139 | 105.7 |
NdGaO3 (mp-3196) | <0 1 0> | <0 0 1> | 0.144 | 342.1 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.148 | 348.7 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 0.150 | 197.8 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.169 | 211.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 0.171 | 162.0 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 0.172 | 211.9 |
SiC (mp-11714) | <0 0 1> | <1 0 1> | 0.181 | 197.8 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 1> | 0.189 | 276.9 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 0.190 | 197.8 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 0.195 | 234.0 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 0.227 | 36.0 |
CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 0.229 | 216.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.241 | 199.2 |
C (mp-66) | <1 1 1> | <1 0 1> | 0.251 | 356.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.253 | 144.0 |
TiO2 (mp-2657) | <1 1 0> | <1 1 1> | 0.256 | 158.9 |
TeO2 (mp-2125) | <0 0 1> | <1 1 1> | 0.257 | 158.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 0.257 | 49.8 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.261 | 158.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 1> | 0.262 | 356.0 |
Ga2O3 (mp-886) | <1 1 -1> | <0 0 1> | 0.263 | 162.0 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.278 | 234.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 0 0> | 0.279 | 140.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 0.290 | 234.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 0 1> | 0.293 | 126.0 |
SrTiO3 (mp-4651) | <1 1 0> | <0 0 1> | 0.330 | 306.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.333 | 162.0 |
SiC (mp-11714) | <1 0 1> | <1 0 1> | 0.334 | 197.8 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.336 | 348.7 |
LiGaO2 (mp-5854) | <1 0 0> | <1 1 0> | 0.340 | 348.7 |
Mg (mp-153) | <1 0 1> | <1 1 1> | 0.372 | 211.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.390 | 49.8 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 0.397 | 270.0 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.406 | 144.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.421 | 234.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.423 | 234.0 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.442 | 252.0 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.446 | 246.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.447 | 162.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
419 | 90 | 98 | 0 | 0 | 0 |
90 | 419 | 98 | 0 | 0 | 0 |
98 | 98 | 282 | 0 | 0 | 0 |
0 | 0 | 0 | 89 | 0 | 0 |
0 | 0 | 0 | 0 | 89 | 0 |
0 | 0 | 0 | 0 | 0 | 106 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.7 | -0.4 | -0.8 | 0 | 0 | 0 |
-0.4 | 2.7 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 4.1 | 0 | 0 | 0 |
0 | 0 | 0 | 11.3 | 0 | 0 |
0 | 0 | 0 | 0 | 11.3 | 0 |
0 | 0 | 0 | 0 | 0 | 9.4 |
Shear Modulus GV112 GPa |
Bulk Modulus KV188 GPa |
Shear Modulus GR106 GPa |
Bulk Modulus KR182 GPa |
Shear Modulus GVRH109 GPa |
Bulk Modulus KVRH185 GPa |
Elastic Anisotropy0.32 |
Poisson's Ratio0.25 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ba_sv Nb_pv O |
Final Energy/Atom-8.9000 eV |
Corrected Energy-102.1137 eV
-102.1137 eV = -97.9000 eV (uncorrected energy) - 4.2137 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)