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-2.409 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.010 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. |
Density3.96 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaTeO3 |
Band Gap3.299 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 [4] |
HallP 2yb |
Point Group2 |
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%)
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 283.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 201.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 302.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 198.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 264.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 66.1 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 96.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 330.5 |
LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 252.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 252.1 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 202.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 151.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 66.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 1> | 288.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 66.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 96.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 330.5 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 283.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 264.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 330.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 96.2 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 -1> | 135.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 270.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 188.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 66.1 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 96.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 -1> | 67.6 |
CdS (mp-672) | <0 0 1> | <1 1 -1> | 232.3 |
LiF (mp-1138) | <1 1 1> | <1 0 1> | 288.6 |
BN (mp-984) | <0 0 1> | <0 1 1> | 214.1 |
BN (mp-984) | <1 0 0> | <1 0 0> | 198.3 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 252.1 |
Al (mp-134) | <1 1 0> | <0 0 1> | 252.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 283.3 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 1> | 288.6 |
CdTe (mp-406) | <1 1 0> | <1 0 1> | 192.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 302.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 96.2 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 264.4 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 201.7 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 201.7 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 151.2 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 151.2 |
Al (mp-134) | <1 0 0> | <1 0 0> | 66.1 |
Al (mp-134) | <1 1 1> | <1 0 1> | 288.6 |
MgO (mp-1265) | <1 0 0> | <1 0 1> | 288.6 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 252.1 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 1> | 214.1 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 66.1 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | 0.09559 | 0.00000 | 0.03610 |
-0.15086 | -0.14768 | 0.06302 | 0.00000 | 0.06000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.14493 | 0.00000 | 0.00234 |
Piezoelectric Modulus ‖eij‖max0.22834 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
-1.00000 |
-1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.41 | 0.00 | 0.09 |
0.00 | 3.50 | 0.00 |
0.09 | 0.00 | 3.22 |
Dielectric Tensor εij (total) |
||
---|---|---|
9.88 | 0.00 | 1.08 |
0.00 | 12.10 | 0.00 |
1.08 | 0.00 | 8.53 |
Polycrystalline dielectric constant
εpoly∞
3.38
|
Polycrystalline dielectric constant
εpoly
10.17
|
Refractive Index n1.84 |
Potentially ferroelectric?Unknown |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ca_sv Te O |
Final Energy/Atom-5.9845 eV |
Corrected Energy-191.9010 eV
Uncorrected energy = -179.5350 eV
Composition-based energy adjustment (-0.687 eV/atom x 18.0 atoms) = -12.3660 eV
Corrected energy = -191.9010 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)