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-1.494 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.011 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. |
Density5.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTeO2 |
Band Gap2.895 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 MauguinP43212 [96] |
HallP 4nw 2abw |
Point Group422 |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 197.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 75.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 271.6 |
AlN (mp-661) | <1 1 0> | <1 0 1> | 135.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 265.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 123.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 214.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 265.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 197.5 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 226.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 222.2 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 214.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 271.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 123.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 172.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 135.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 107.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 197.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 226.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 271.4 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 123.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 197.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 271.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 265.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 123.4 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 214.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 197.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 271.6 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 148.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 370.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 222.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 189.5 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 148.1 |
Te2W (mp-22693) | <0 0 1> | <1 1 1> | 177.0 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 222.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 296.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 49.4 |
YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 267.9 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 197.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 246.9 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 222.2 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 180.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 172.8 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 222.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 222.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 222.2 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 214.3 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 148.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 265.2 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 345.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
33 | -10 | -17 | 0 | 0 | 0 |
-10 | 33 | -17 | 0 | 0 | 0 |
-17 | -17 | 69 | 0 | 0 | 0 |
0 | 0 | 0 | 35 | 0 | 0 |
0 | 0 | 0 | 0 | 35 | 0 |
0 | 0 | 0 | 0 | 0 | 56 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
43.6 | 20.4 | 15.3 | 0 | 0 | -0.0 |
20.4 | 43.6 | 15.3 | 0 | 0 | 0.0 |
15.3 | 15.3 | 21.9 | 0 | 0 | 0.0 |
0 | 0 | 0 | 28.3 | 0 | 0 |
0 | 0 | 0 | 0 | 28.3 | 0 |
-0.0 | 0.0 | 0.0 | 0 | 0 | 17.9 |
Shear Modulus GV37 GPa |
Bulk Modulus KV6 GPa |
Shear Modulus GR33 GPa |
Bulk Modulus KR5 GPa |
Shear Modulus GVRH35 GPa |
Bulk Modulus KVRH5 GPa |
Elastic Anisotropy0.82 |
Poisson's Ratio-0.54 |
Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.00000 | 0.00000 | 0.00000 | -0.09060 | 0.00000 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.09060 | 0.00000 |
0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 | 0.00000 |
Piezoelectric Modulus ‖eij‖max0.09060 C/m2 |
Crystallographic Direction vmax |
---|
0.00000 |
1.00000 |
0.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
5.38 | 0.00 | 0.00 |
0.00 | 5.38 | 0.00 |
0.00 | 0.00 | 6.11 |
Dielectric Tensor εij (total) |
||
---|---|---|
22.71 | 0.00 | 0.00 |
0.00 | 22.71 | 0.00 |
0.00 | 0.00 | 27.70 |
Polycrystalline dielectric constant
εpoly∞
5.62
|
Polycrystalline dielectric constant
εpoly
24.38
|
Refractive Index n2.37 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CsSbO2 (mp-510273) | 0.6642 | 0.000 | 3 |
Na3OsN2 (mp-1029595) | 0.7354 | 0.000 | 3 |
KSbO2 (mp-10417) | 0.7126 | 0.000 | 3 |
RbSbO2 (mp-10418) | 0.6605 | 0.000 | 3 |
SnF2 (mp-7456) | 0.5342 | 0.000 | 2 |
TeO2 (mp-561224) | 0.2266 | 0.013 | 2 |
GeF2 (mp-7595) | 0.5543 | 0.000 | 2 |
SnF2 (mp-7457) | 0.5382 | 0.000 | 2 |
TeO2 (mp-557) | 0.0059 | 0.011 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Te O |
Final Energy/Atom-5.3720 eV |
Corrected Energy-69.9604 eV
Uncorrected energy = -64.4644 eV
Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV
Corrected energy = -69.9604 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)