material

TeO2
ID:

mp-2125
DOI:

10.17188/1196522

Tags: Tellurite 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
-1.505 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
5.36 g/cm3

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

Decomposes To
Stable
Band Gap
2.237 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
Pbca [61]
Hall
-P 2ac 2ab
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 26844 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]
LiF (mp-1138) <1 1 0> <1 0 0> 0.009 70.6
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.010 160.9
GaN (mp-804) <1 1 0> <0 1 0> 0.010 206.4
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.011 282.4
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.012 257.5
CdS (mp-672) <0 0 1> <0 0 1> 0.014 321.8
ZnO (mp-2133) <1 0 1> <0 0 1> 0.015 257.5
GdScO3 (mp-5690) <1 0 1> <0 0 1> 0.015 225.3
BN (mp-984) <0 0 1> <0 0 1> 0.016 193.1
CdS (mp-672) <1 0 0> <0 1 1> 0.017 227.8
GaN (mp-804) <0 0 1> <0 0 1> 0.018 160.9
C (mp-48) <0 0 1> <1 0 0> 0.030 211.8
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.030 32.2
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.030 354.0
TiO2 (mp-2657) <1 1 1> <0 1 0> 0.031 206.4
C (mp-66) <1 1 1> <0 0 1> 0.031 354.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.031 160.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.031 160.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.031 193.1
Cu (mp-30) <1 0 0> <1 1 0> 0.031 197.1
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.032 160.9
LiAlO2 (mp-3427) <1 1 1> <0 1 0> 0.039 275.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.042 96.5
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.042 227.8
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.042 211.8
Mg (mp-153) <1 1 0> <0 1 0> 0.045 206.4
LiGaO2 (mp-5854) <1 1 1> <0 1 0> 0.048 275.1
CdS (mp-672) <1 1 1> <0 0 1> 0.048 257.5
Fe3O4 (mp-19306) <1 1 0> <0 1 0> 0.048 206.4
NaCl (mp-22862) <1 0 0> <0 0 1> 0.048 32.2
MgO (mp-1265) <1 1 0> <0 1 0> 0.048 206.4
NaCl (mp-22862) <1 1 0> <0 1 0> 0.049 137.6
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.049 289.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.049 32.2
GaP (mp-2490) <1 0 0> <0 1 1> 0.049 151.9
TiO2 (mp-390) <1 0 1> <0 0 1> 0.050 354.0
CaF2 (mp-2741) <1 0 0> <0 1 1> 0.050 151.9
LaF3 (mp-905) <1 1 0> <0 1 0> 0.052 275.1
KTaO3 (mp-3614) <1 1 0> <0 1 0> 0.052 68.8
GdScO3 (mp-5690) <1 0 0> <1 0 0> 0.053 141.2
Mg (mp-153) <0 0 1> <0 0 1> 0.053 160.9
TiO2 (mp-390) <0 0 1> <0 0 1> 0.054 128.7
PbS (mp-21276) <1 1 0> <0 1 0> 0.054 206.4
ZnO (mp-2133) <0 0 1> <0 1 0> 0.055 206.4
Al (mp-134) <1 0 0> <0 0 1> 0.056 32.2
Mg (mp-153) <1 1 1> <0 1 0> 0.056 275.1
WS2 (mp-224) <1 1 1> <0 0 1> 0.058 160.9
MoSe2 (mp-1634) <1 0 0> <0 1 0> 0.058 206.4
MgO (mp-1265) <1 0 0> <0 0 1> 0.058 289.6
Cu (mp-30) <1 1 0> <0 1 0> 0.058 206.4
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
84 13 24 0 0 0
13 25 12 0 0 0
24 12 33 0 0 0
0 0 0 14 0 0
0 0 0 0 33 0
0 0 0 0 0 18
Compliance Tensor Sij (10-12Pa-1)
15.0 -2.8 -9.8 0 0.0 0
-2.8 49.0 -16.2 0 -0.0 0
-9.8 -16.2 43.5 0 0.0 0
0 0 0 73.1 0 0
0.0 -0.0 0.0 0 30.0 0
0 0 0 0 0 54.6
Shear Modulus GV
19 GPa
Bulk Modulus KV
27 GPa
Shear Modulus GR
15 GPa
Bulk Modulus KR
20 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
23 GPa
Elastic Anisotropy
1.89
Poisson's Ratio
0.21

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
5.93 0.00 0.00
0.00 4.23 0.00
0.00 0.00 4.99
Dielectric Tensor εij (total)
19.92 0.00 0.00
0.00 7.99 0.00
0.00 0.00 23.91
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
5.05
Polycrystalline dielectric constant εpoly
(total)
17.27
Refractive Index n
2.25
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te2O3F2 (mp-29185) 0.7404 0.000 3
K2Sb4S7 (mp-27749) 0.6968 0.001 3
Sn4SF6 (mp-1013750) 0.6756 0.045 3
NaCoN (mp-1029528) 0.6223 0.395 3
LiVOF3 (mp-765498) 0.7334 0.071 4
SnF2 (mp-7456) 0.6508 0.000 2
TeO2 (mp-8377) 0.6530 0.011 2
TeO2 (mp-561224) 0.6290 0.013 2
TeO2 (mp-2739) 0.7240 0.011 2
TeO2 (mp-557) 0.7248 0.011 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
700 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Te O
Final Energy/Atom
-5.3831 eV
Corrected Energy
-140.1866 eV
Uncorrected energy = -129.1946 eV Composition-based energy adjustment (-0.687 eV/atom x 16.0 atoms) = -10.9920 eV Corrected energy = -140.1866 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 26844
  • 30222
Submitted by
User remarks:
  • Tellurite
  • Tellurium oxide

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)