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-2.336 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.263 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. |
Density5.76 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTeO3 + CaWO4 + Ca3WO6 + Te |
Band Gap0.272 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) | <1 1 0> | <1 0 1> | 247.5 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 288.5 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 106.3 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 288.5 |
AlN (mp-661) | <1 1 0> | <1 1 -1> | 134.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 245.6 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 354.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 115.8 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 248.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 177.2 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 221.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 288.5 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 165.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 273.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 196.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 115.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 70.9 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 136.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 182.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 106.3 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 283.4 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 136.6 |
Te2Mo (mp-602) | <1 0 0> | <1 1 -1> | 267.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 283.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 70.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 177.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 354.3 |
BN (mp-984) | <0 0 1> | <0 1 1> | 288.5 |
BN (mp-984) | <1 0 0> | <0 0 1> | 283.4 |
BN (mp-984) | <1 1 0> | <0 1 0> | 318.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 182.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 70.9 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 196.5 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 294.7 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 141.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 165.0 |
GaN (mp-804) | <0 0 1> | <1 0 -1> | 245.6 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 227.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 0> | 221.0 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 294.7 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 289.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 248.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 343.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 141.7 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 283.4 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 106.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 354.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 141.7 |
ZnSe (mp-1190) | <1 1 1> | <1 0 -1> | 343.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 182.1 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr3TeO6 (mp-772918) | 0.3859 | 0.053 | 3 |
YSnO3 (mvc-15767) | 0.4391 | 0.200 | 3 |
Na2UO4 (mp-17560) | 0.4500 | 0.009 | 3 |
Na3CrCl6 (mp-28360) | 0.4389 | 0.000 | 3 |
K3SmN6 (mp-1080840) | 0.3542 | 1.924 | 3 |
Ca2SnWO6 (mvc-5006) | 0.4287 | 0.111 | 4 |
Na3Mo(OF)3 (mp-18753) | 0.3880 | 0.000 | 4 |
Ca2MnWO6 (mvc-16535) | 0.3363 | 0.021 | 4 |
Ca2FeWO6 (mvc-12913) | 0.3618 | 0.022 | 4 |
Ca2MnWO6 (mvc-12168) | 0.3301 | 0.022 | 4 |
Pb3O4 (mp-636813) | 0.6062 | 0.038 | 2 |
LuO3 (mp-1021512) | 0.5387 | 0.662 | 2 |
ReN2 (mp-1019078) | 0.6476 | 0.144 | 2 |
IrN2 (mp-13076) | 0.6388 | 0.200 | 2 |
FeN2 (mp-1080202) | 0.6515 | 0.140 | 2 |
SrLaMnMoO6 (mp-690552) | 0.5395 | 0.050 | 5 |
CaLaTaCrO6 (mvc-10008) | 0.4785 | 0.035 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.5370 | 0.092 | 5 |
LaZnFeCuO6 (mvc-9037) | 0.5241 | 0.292 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5174 | 0.104 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Te W_pv O |
Final Energy/Atom-6.4601 eV |
Corrected Energy-146.3306 eV
-146.3306 eV = -129.2011 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 8.4275 eV (MP Anion 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)