material

TeO3

ID:

mp-2552

DOI:

10.17188/1200720


Tags: Tellurium(VI) oxide - I Tellurium(VI) oxide Tellurium(VI) oxide - beta

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-1.339 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The 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.

Density
6.00 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
1.150 eV

In 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.

Space Group

Hermann Mauguin
R3c [167]
Hall
-R 3 2"c
Point Group
3m
Crystal System
trigonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
InAs (mp-20305) <1 1 1> <0 0 1> 0.000 66.2
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.000 66.2
GaSe (mp-1943) <0 0 1> <0 0 1> 0.000 88.3
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.001 22.1
C (mp-66) <1 0 0> <0 0 1> 0.003 242.7
C (mp-66) <1 1 1> <0 0 1> 0.003 22.1
CdS (mp-672) <0 0 1> <0 0 1> 0.003 198.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.005 198.6
SiC (mp-11714) <1 0 0> <1 0 1> 0.008 281.2
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.011 154.4
Si (mp-149) <1 1 1> <0 0 1> 0.012 154.4
BN (mp-984) <1 0 1> <0 0 1> 0.014 242.7
AlN (mp-661) <0 0 1> <0 0 1> 0.018 264.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.021 198.6
BN (mp-984) <0 0 1> <0 0 1> 0.025 22.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.027 66.2
CdSe (mp-2691) <1 1 1> <0 0 1> 0.032 66.2
SiC (mp-8062) <1 0 0> <1 1 0> 0.035 115.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.036 200.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.038 22.1
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.043 286.8
KCl (mp-23193) <1 1 1> <0 0 1> 0.046 286.8
GaSb (mp-1156) <1 1 1> <0 0 1> 0.047 66.2
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.054 264.8
BN (mp-984) <1 0 0> <0 0 1> 0.060 154.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.060 66.2
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.061 66.2
LiF (mp-1138) <1 0 0> <0 0 1> 0.062 353.0
PbSe (mp-2201) <1 1 1> <0 0 1> 0.068 66.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.075 286.8
TeO2 (mp-2125) <0 0 1> <0 0 1> 0.077 353.0
MgF2 (mp-1249) <1 0 1> <0 0 1> 0.080 375.1
LiTaO3 (mp-3666) <0 0 1> <0 0 1> 0.093 286.8
C (mp-48) <0 0 1> <0 0 1> 0.099 198.6
ZrO2 (mp-2858) <0 1 1> <0 0 1> 0.103 198.6
Al2O3 (mp-1143) <0 0 1> <0 0 1> 0.106 264.8
LiF (mp-1138) <1 1 1> <0 0 1> 0.106 88.3
AlN (mp-661) <1 0 1> <0 0 1> 0.109 375.1
Ag (mp-124) <1 1 1> <0 0 1> 0.118 88.3
CaCO3 (mp-3953) <1 1 1> <0 0 1> 0.118 154.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.121 88.3
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.123 115.6
SiC (mp-11714) <0 0 1> <0 0 1> 0.127 154.4
GaP (mp-2490) <1 1 1> <0 0 1> 0.129 154.4
SiC (mp-7631) <0 0 1> <0 0 1> 0.134 154.4
AlN (mp-661) <1 0 0> <1 0 1> 0.136 140.6
CdWO4 (mp-19387) <0 1 0> <0 0 1> 0.148 286.8
Cu (mp-30) <1 1 0> <1 0 0> 0.153 200.3
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.164 140.6
LiF (mp-1138) <1 1 0> <0 0 1> 0.166 353.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
189 -21 74 -70 0 0
-21 189 74 70 -0 0
74 74 242 0 -0 0
-70 70 0 156 0 -0
0 -0 -0 0 156 -70
0 0 0 -0 -70 105
Compliance Tensor Sij (10-12Pa-1)
7.5 0.6 -2.5 3.1 0 0
0.6 7.5 -2.5 -3.1 0 0
-2.5 -2.5 5.7 0 0 0
3.1 -3.1 0 9.2 0 0
0 0 0 0 9.2 6.2
0 0 0 0 6.2 13.7
Shear Modulus GV
116 GPa
Bulk Modulus KV
97 GPa
Shear Modulus GR
76 GPa
Bulk Modulus KR
83 GPa
Shear Modulus GVRH
96 GPa
Bulk Modulus KVRH
90 GPa
Elastic Anisotropy
2.78
Poisson's Ratio
0.11

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.36 0.15 0.40
0.15 5.24 0.27
0.39 0.27 5.88
Dielectric Tensor εij (total)
14.41 0.58 1.60
0.58 13.96 1.10
1.59 1.10 16.53
Polycrystalline dielectric constant εpoly
(electronic contribution)
5.49
Polycrystalline dielectric constant εpoly
(total)
14.97
Refractive Index n
2.34
Potentially ferroelectric?
False

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
28
U Values
--
Pseudopotentials
VASP PAW: O Te
Final Energy/Atom
-5.2993 eV
Corrected Energy
-46.6085 eV
-46.6085 eV = -42.3948 eV (uncorrected energy) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 647512
  • 27019
  • 68372
  • 90838

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)