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-1.730 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density6.06 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCr2TeO6 + TeO3 + WO3 + O2 |
Band Gap1.658 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%)
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 246.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 301.1 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 124.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 27.4 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 191.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 82.1 |
CeO2 (mp-20194) | <1 1 1> | <0 1 -1> | 320.7 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 136.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 1> | 239.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 320.7 |
BaF2 (mp-1029) | <1 1 1> | <0 1 -1> | 137.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 246.3 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 136.8 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 47.9 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 114.2 |
SiO2 (mp-6930) | <1 0 1> | <0 1 1> | 143.7 |
SiO2 (mp-6930) | <1 1 1> | <0 1 -1> | 320.7 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 328.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 229.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 -1> | 181.6 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 274.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 246.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 82.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 276.5 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 114.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 136.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 328.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 152.2 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 301.1 |
KCl (mp-23193) | <1 0 0> | <0 1 -1> | 320.7 |
KCl (mp-23193) | <1 1 0> | <0 1 -1> | 229.1 |
KCl (mp-23193) | <1 1 1> | <0 1 -1> | 137.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 276.5 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 219.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 219.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 246.3 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 229.1 |
InAs (mp-20305) | <1 1 1> | <0 1 -1> | 137.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 136.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 274.9 |
Te2W (mp-22693) | <1 1 0> | <0 1 0> | 114.2 |
YVO4 (mp-19133) | <0 0 1> | <0 1 0> | 266.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 355.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 -1> | 302.7 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 190.3 |
Te2Mo (mp-602) | <1 0 0> | <0 1 -1> | 274.9 |
LiF (mp-1138) | <1 1 1> | <0 1 -1> | 91.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 158.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 76.1 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 273.7 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
-0.01405 | 0.00276 | 0.00722 | 0.06449 | -0.06760 | 1.77173 |
1.22563 | 1.39136 | -0.65995 | -0.38879 | 0.02590 | -0.09432 |
0.31696 | 0.08352 | -1.77508 | 0.14597 | 0.04989 | 0.03736 |
Piezoelectric Modulus ‖eij‖max2.30805 C/m2 |
Crystallographic Direction vmax |
---|
-0.00000 |
-7.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.21 | 0.06 | -0.04 |
0.06 | 5.97 | 0.08 |
-0.04 | 0.08 | 5.80 |
Dielectric Tensor εij (total) |
||
---|---|---|
20.36 | -0.08 | -0.05 |
-0.08 | 19.34 | 0.01 |
-0.05 | 0.01 | 17.00 |
Polycrystalline dielectric constant
εpoly∞
6.00
|
Polycrystalline dielectric constant
εpoly
18.90
|
Refractive Index n2.45 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VO2F (mp-763951) | 0.4100 | 0.068 | 3 |
VO2F (mp-779090) | 0.3983 | 0.069 | 3 |
V4(OF3)3 (mp-778574) | 0.4416 | 0.012 | 3 |
VO2F (mp-765735) | 0.4386 | 0.069 | 3 |
VOF2 (mp-781503) | 0.4413 | 0.097 | 3 |
MgSb2H2F14 (mp-849311) | 0.6909 | 0.000 | 4 |
CsAlCuF6 (mp-510370) | 0.7102 | 0.003 | 4 |
Rb2NaAl6F21 (mp-560570) | 0.6641 | 0.000 | 4 |
Cs2LiAl3F12 (mp-13634) | 0.7399 | 0.000 | 4 |
LaCrNiO6 (mvc-10039) | 0.6962 | 0.279 | 4 |
VF4 (mp-850937) | 0.7425 | 0.025 | 2 |
VF4 (mp-765237) | 0.7312 | 0.006 | 2 |
VF4 (mp-765215) | 0.6835 | 0.009 | 2 |
Mn2F7 (mp-765268) | 0.6706 | 0.342 | 2 |
Sn3F8 (mp-1443) | 0.6232 | 0.000 | 2 |
CsTaCo(OF2)2 (mp-705413) | 0.7427 | 0.000 | 5 |
TiTlWO5F (mp-690560) | 0.6721 | 0.000 | 5 |
Rb2LiCo(CN)6 (mp-15182) | 0.7313 | 0.101 | 5 |
Rb2LiFe(CN)6 (mp-17241) | 0.7381 | 0.154 | 5 |
CsTiCuOF5 (mp-677489) | 0.7378 | 0.054 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVW: 6.2 eV |
PseudopotentialsVASP PAW: Cr_pv Te W_pv O |
Final Energy/Atom-6.6644 eV |
Corrected Energy-125.7495 eV
Uncorrected energy = -106.6305 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-1.999 eV/atom x 1.0 atoms) = -1.9990 eV
Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV
Corrected energy = -125.7495 eV
|
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)