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-2.424 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.176 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. |
Density4.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTeO3 + CaWO4 + Ca3WO6 + Te |
Band Gap1.535 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 1 0> | 154.1 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 107.9 |
AlN (mp-661) | <1 1 1> | <1 -1 0> | 204.6 |
CeO2 (mp-20194) | <1 0 0> | <1 1 1> | 179.8 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 186.3 |
BaF2 (mp-1029) | <1 0 0> | <1 1 -1> | 117.4 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 215.8 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 179.8 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 151.9 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 182.6 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 338.8 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 277.4 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 111.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 179.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 131.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 186.3 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 117.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 182.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 1> | 251.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 246.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 143.9 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 143.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 246.6 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 298.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 213.0 |
YVO4 (mp-19133) | <1 0 0> | <1 -1 -1> | 182.4 |
YVO4 (mp-19133) | <1 1 0> | <1 1 1> | 251.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 121.7 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 262.8 |
GaSe (mp-1943) | <1 0 0> | <1 0 -1> | 204.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 273.8 |
BN (mp-984) | <1 1 0> | <1 -1 0> | 255.7 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 263.5 |
MoS2 (mp-1434) | <1 0 0> | <0 1 0> | 277.4 |
Al (mp-134) | <1 1 0> | <1 0 1> | 186.3 |
Al (mp-134) | <1 1 1> | <0 1 0> | 246.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 107.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 223.6 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 215.8 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 215.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 1> | 179.8 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 186.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 334.7 |
CdTe (mp-406) | <1 0 0> | <1 1 1> | 215.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 1> | 260.9 |
TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 273.8 |
TeO2 (mp-2125) | <0 1 1> | <0 0 1> | 152.1 |
TeO2 (mp-2125) | <1 0 0> | <0 1 0> | 277.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 152.1 |
AlN (mp-661) | <1 0 0> | <1 0 1> | 111.8 |
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 |
---|---|---|---|
GdAsO3 (mp-753953) | 0.4975 | 0.052 | 3 |
NbBiO4 (mp-863076) | 0.4878 | 0.066 | 3 |
Ag2Mo2O7 (mp-504777) | 0.4347 | 0.000 | 3 |
Fe2(TeO3)3 (mp-606023) | 0.5103 | 0.004 | 3 |
In2(TeO3)3 (mp-28091) | 0.4307 | 0.000 | 3 |
ErCu(WO4)2 (mp-505167) | 0.5405 | 0.035 | 4 |
YbCu(WO4)2 (mp-541004) | 0.5277 | 0.000 | 4 |
HoCu(WO4)2 (mp-556266) | 0.5501 | 0.035 | 4 |
YNi(WO4)2 (mvc-680) | 0.5482 | 0.131 | 4 |
Ca2Ta2SnO8 (mvc-2394) | 0.5469 | 0.100 | 4 |
MoN2 (mvc-13455) | 0.7377 | 0.267 | 2 |
CrN2 (mp-1096935) | 0.6710 | 0.462 | 2 |
Bi2O5 (mvc-8880) | 0.7320 | 0.202 | 2 |
GeO2 (mp-20893) | 0.7050 | 1.555 | 2 |
Na2S5 (mp-28127) | 0.7295 | 0.000 | 2 |
Li4MnV(WO6)2 (mp-761440) | 0.7473 | 0.049 | 5 |
Sr2NiSe2(ClO3)2 (mp-566796) | 0.7264 | 0.000 | 5 |
CaCo2Te3(ClO4)2 (mp-646538) | 0.6586 | 0.068 | 5 |
NaLiV(OF)2 (mp-764851) | 0.7279 | 0.078 | 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-6.5471 eV |
Corrected Energy-74.0360 eV
-74.0360 eV = -65.4712 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 4.2137 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)