Final Magnetic Moment1.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.937 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. |
Density4.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.551 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 50.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 146.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 146.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 124.0 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 254.2 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 50.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 175.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 208.9 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 82.7 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 203.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.3 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 41.3 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 206.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 263.4 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 165.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 87.8 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 50.8 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 208.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 29.3 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 292.4 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 330.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 82.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 330.7 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 234.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 165.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 165.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 124.0 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 87.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 206.7 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 263.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 146.3 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 165.4 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 330.7 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 263.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 146.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 248.1 |
CdS (mp-672) | <1 0 0> | <0 1 1> | 255.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 289.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 146.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 248.1 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 203.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 165.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 263.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 306.0 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 203.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 321.9 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 254.2 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 124.0 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 152.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 152.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
270 | 106 | 106 | 0 | 13 | 0 |
106 | 279 | 125 | 0 | -5 | 0 |
106 | 125 | 282 | 0 | 2 | 0 |
0 | 0 | 0 | 90 | 0 | -13 |
13 | -5 | 2 | 0 | 95 | 0 |
0 | 0 | 0 | -13 | 0 | 82 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.7 | -1.2 | -1.2 | 0 | -0.7 | 0 |
-1.2 | 4.8 | -1.7 | 0 | 0.5 | 0 |
-1.2 | -1.7 | 4.7 | 0 | 0 | 0 |
0 | 0 | 0 | 11.4 | 0 | 1.8 |
-0.7 | 0.5 | 0 | 0 | 10.6 | 0 |
0 | 0 | 0 | 1.8 | 0 | 12.6 |
Shear Modulus GV86 GPa |
Bulk Modulus KV167 GPa |
Shear Modulus GR85 GPa |
Bulk Modulus KR167 GPa |
Shear Modulus GVRH86 GPa |
Bulk Modulus KVRH167 GPa |
Elastic Anisotropy0.10 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CaGeO3 (mp-8130) | 0.2088 | 0.108 | 3 |
CaFeO3 (mp-19115) | 0.2123 | 0.000 | 3 |
CaCrO3 (mvc-11968) | 0.1994 | 0.055 | 3 |
CaVO3 (mp-25150) | 0.1765 | 0.002 | 3 |
EuMnO3 (mp-25667) | 0.1666 | 0.000 | 3 |
CaNdMn2O6 (mp-744199) | 0.2060 | 0.005 | 4 |
CaPrV2O6 (mvc-9618) | 0.2092 | 0.011 | 4 |
CaPr(CoO3)2 (mvc-9638) | 0.1892 | 0.026 | 4 |
CaPr(FeO3)2 (mvc-9650) | 0.1969 | 0.000 | 4 |
CaLaCr2O6 (mvc-9971) | 0.1933 | 0.027 | 4 |
Pb3O4 (mp-636813) | 0.6535 | 0.037 | 2 |
SrLaNiRuO6 (mp-694873) | 0.1949 | 0.000 | 5 |
NaCa9TaTi9O30 (mp-677027) | 0.1904 | 0.002 | 5 |
CaLaCrCuO6 (mvc-10031) | 0.1896 | 0.120 | 5 |
CaLaCrCoO6 (mvc-9966) | 0.1929 | 0.111 | 5 |
CaLaTiMnO6 (mp-40866) | 0.2004 | 0.025 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: Ca_sv V_pv O |
Final Energy/Atom-7.3621 eV |
Corrected Energy-162.3969 eV
-162.3969 eV = -147.2414 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 6.7280 eV (MP Advanced Correction)
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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)