material

TeO2
ID:

mp-2237
DOI:

10.17188/1197591

Tags: Tellurium dioxide Tellurium oxide (1/2) Tellurium oxide

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
NM
Formation Energy / Atom
-1.280 eV

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

Energy Above Hull / Atom
0.225 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
5.97 g/cm3

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

Decomposes To
TeO2
Band Gap
0.000 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
P42/mnm [136]
Hall
-P 4n 2n
Point Group
4/mmm
Crystal System
tetragonal

Electronic Structure

Topological data for ICSD ID 56004 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

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

X-Ray Diffraction

    Select radiation source:
  • 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]
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.000 129.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.005 129.9
Cu (mp-30) <1 1 0> <1 1 0> 0.012 73.9
Al (mp-134) <1 0 0> <0 0 1> 0.013 129.9
TiO2 (mp-390) <0 0 1> <1 0 0> 0.015 87.1
YVO4 (mp-19133) <1 0 1> <0 0 1> 0.015 207.9
YVO4 (mp-19133) <1 1 0> <1 0 0> 0.016 261.4
YAlO3 (mp-3792) <1 0 0> <1 1 1> 0.016 322.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.019 52.0
Fe2O3 (mp-24972) <0 0 1> <0 0 1> 0.028 181.9
Cu (mp-30) <1 0 0> <0 0 1> 0.029 26.0
SiC (mp-7631) <1 0 0> <1 0 1> 0.033 93.9
Te2Mo (mp-602) <1 1 1> <1 1 1> 0.037 286.5
LaF3 (mp-905) <0 0 1> <1 1 0> 0.041 271.1
Te2Mo (mp-602) <1 1 0> <1 0 1> 0.042 93.9
Al2O3 (mp-1143) <1 0 1> <1 1 0> 0.043 197.2
SiC (mp-11714) <1 0 0> <0 0 1> 0.045 155.9
Te2W (mp-22693) <1 1 0> <1 1 0> 0.046 221.8
Fe2O3 (mp-24972) <1 0 1> <1 0 0> 0.050 296.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.056 221.8
BN (mp-984) <1 0 1> <1 1 0> 0.062 221.8
KTaO3 (mp-3614) <1 1 1> <1 0 0> 0.065 226.6
BN (mp-984) <1 0 0> <0 0 1> 0.069 78.0
CaCO3 (mp-3953) <1 0 0> <1 0 0> 0.073 87.1
C (mp-48) <0 0 1> <0 0 1> 0.075 233.9
GaN (mp-804) <1 0 1> <1 1 0> 0.088 172.5
CaCO3 (mp-3953) <1 0 1> <0 0 1> 0.088 181.9
LiGaO2 (mp-5854) <1 1 1> <1 0 0> 0.092 278.9
GaSb (mp-1156) <1 1 0> <1 0 1> 0.093 219.0
CdSe (mp-2691) <1 1 0> <1 0 1> 0.094 219.0
SiC (mp-8062) <1 1 1> <1 0 0> 0.094 331.2
PbSe (mp-2201) <1 1 0> <1 0 1> 0.100 219.0
SiC (mp-8062) <1 1 0> <1 0 1> 0.103 187.8
GdScO3 (mp-5690) <1 1 0> <0 0 1> 0.107 129.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.125 87.1
AlN (mp-661) <1 1 0> <1 1 1> 0.127 107.5
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.127 129.9
WS2 (mp-224) <1 0 1> <0 0 1> 0.132 233.9
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.134 129.9
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.137 191.7
CdS (mp-672) <1 1 0> <1 1 0> 0.150 49.3
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.156 129.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.160 155.9
Mg (mp-153) <1 1 1> <1 1 1> 0.168 179.1
MgO (mp-1265) <1 0 0> <1 0 1> 0.172 219.0
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.176 197.2
AlN (mp-661) <1 0 0> <1 0 1> 0.176 31.3
NaCl (mp-22862) <1 1 0> <1 1 0> 0.182 271.1
KCl (mp-23193) <1 0 0> <0 0 1> 0.185 207.9
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.190 147.9
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
247 119 119 0 0 0
119 167 131 0 0 0
119 131 167 0 0 0
0 0 0 119 0 0
0 0 0 0 49 0
0 0 0 0 0 49
Compliance Tensor Sij (10-12Pa-1)
6.6 -2.6 -2.6 -0.0 0 -0.0
-2.6 16.5 -11.0 0.0 0 -0.0
-2.6 -11.0 16.5 0.0 0 0.0
-0.0 0.0 0.0 8.4 0 0.0
0 0 0 0 20.5 0
-0.0 -0.0 0.0 0.0 0 20.5
Shear Modulus GV
58 GPa
Bulk Modulus KV
146 GPa
Shear Modulus GR
40 GPa
Bulk Modulus KR
143 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
145 GPa
Elastic Anisotropy
2.14
Poisson's Ratio
0.35

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NbCrO4 (mp-690470) 0.0526 0.027 3
LiV2F6 (mp-559701) 0.0872 0.000 3
Ga2TeO6 (mp-28931) 0.1031 0.000 3
FeSbO4 (mp-675127) 0.0604 0.000 3
Mg(BiO3)2 (mp-28447) 0.1033 0.000 3
Ta2CrNO5 (mp-782717) 0.2231 0.068 4
LiFe3(OF3)2 (mp-779990) 0.2281 0.005 4
LiV3(OF3)2 (mp-868491) 0.2045 0.000 4
LiCo3(OF3)2 (mp-850982) 0.2198 0.022 4
Ta2CrNO5 (mp-849504) 0.2120 0.065 4
NiF2 (mp-559798) 0.0429 0.000 2
IrCl2 (mp-862845) 0.0473 0.475 2
ZnF2 (mp-1873) 0.0461 0.000 2
CrO2 (mp-715486) 0.0512 0.000 2
MgH2 (mp-23710) 0.0391 0.000 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Te O
Final Energy/Atom
-5.1580 eV
Corrected Energy
-33.6957 eV
Uncorrected energy = -30.9477 eV Composition-based energy adjustment (-0.687 eV/atom x 4.0 atoms) = -2.7480 eV Corrected energy = -33.6957 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 647520
  • 56004
  • 647519
Submitted by
User remarks:
  • Tellurium oxide (1/2)

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)