material

TeO2

ID:

mp-557

DOI:

10.17188/1268493


Tags: Tellurium(IV) oxide Paratellurite Tellurium oxide - alpha 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
Unknown
Formation Energy / Atom
-1.498 eV

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

Energy Above Hull / Atom
0.011 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
5.64 g/cm3

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

Decomposes To
TeO2
Band Gap
2.797 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
P41212 [92]
Hall
P 4abw 2nw
Point Group
422
Crystal System
tetragonal

Band Structure

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

sign indicates spin ↑ ↓

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]
BaF2 (mp-1029) <1 0 0> <0 0 1> 0.000 197.4
CsI (mp-614603) <1 0 0> <0 0 1> 0.000 123.4
Ni (mp-23) <1 0 0> <0 0 1> 0.001 24.7
InP (mp-20351) <1 0 0> <0 0 1> 0.004 320.8
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.004 197.4
SrTiO3 (mp-4651) <0 0 1> <0 0 1> 0.005 123.4
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.007 197.4
Al (mp-134) <1 1 1> <0 0 1> 0.007 197.4
ZnO (mp-2133) <0 0 1> <0 0 1> 0.008 197.4
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.012 235.8
TbScO3 (mp-31119) <0 1 1> <1 0 1> 0.013 271.2
InSb (mp-20012) <1 0 0> <0 0 1> 0.015 222.1
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.016 123.4
SrTiO3 (mp-4651) <1 1 0> <0 0 1> 0.018 123.4
CdTe (mp-406) <1 0 0> <0 0 1> 0.020 222.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.022 320.8
DyScO3 (mp-31120) <0 1 1> <1 0 1> 0.022 271.2
Te2W (mp-22693) <0 0 1> <1 1 1> 0.023 176.9
WSe2 (mp-1821) <1 0 1> <1 0 0> 0.024 151.5
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.027 172.7
BN (mp-984) <1 0 1> <1 0 0> 0.027 302.9
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.028 321.3
Ag (mp-124) <1 0 0> <0 0 1> 0.031 222.1
AlN (mp-661) <1 1 0> <1 0 1> 0.032 135.6
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.032 197.4
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.032 123.4
Ni (mp-23) <1 1 0> <0 0 1> 0.033 123.4
Ni (mp-23) <1 1 1> <0 0 1> 0.035 172.7
C (mp-48) <0 0 1> <1 0 0> 0.035 189.3
BN (mp-984) <0 0 1> <0 0 1> 0.035 172.7
ZnO (mp-2133) <1 0 1> <1 0 1> 0.035 180.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.037 160.7
AlN (mp-661) <1 0 1> <0 0 1> 0.040 271.4
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.040 271.2
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.049 151.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.051 123.4
CaCO3 (mp-3953) <1 0 0> <0 0 1> 0.052 172.7
SiC (mp-7631) <0 0 1> <1 0 1> 0.055 226.0
PbSe (mp-2201) <1 0 0> <0 0 1> 0.057 197.4
SiC (mp-11714) <0 0 1> <1 0 1> 0.057 226.0
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.058 107.1
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.058 227.2
Au (mp-81) <1 0 0> <0 0 1> 0.061 222.1
GaN (mp-804) <1 1 1> <0 0 1> 0.066 123.4
C (mp-48) <1 0 1> <1 0 0> 0.069 302.9
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.070 135.6
Mg (mp-153) <1 1 1> <0 0 1> 0.070 123.4
GaSb (mp-1156) <1 0 0> <0 0 1> 0.073 197.4
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.074 172.7
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.076 197.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
48 24 11 0 0 0
24 48 11 0 0 0
11 11 77 0 0 0
0 0 0 31 0 0
0 0 0 0 31 0
0 0 0 0 0 53
Compliance Tensor Sij (10-12Pa-1)
28.5 -13.9 -2.1 0 0 0
-13.9 28.5 -2.1 0 0 0
-2.1 -2.1 13.6 0 0 0
0 0 0 32.7 0 0
0 0 0 0 32.7 0
0 0 0 0 0 18.8
Shear Modulus GV
31 GPa
Bulk Modulus KV
30 GPa
Shear Modulus GR
25 GPa
Bulk Modulus KR
29 GPa
Shear Modulus GVRH
28 GPa
Bulk Modulus KVRH
30 GPa
Elastic Anisotropy
1.34
Poisson's Ratio
0.14

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
AgF2 (mp-2284) 0.5816 0.008 2
SnF2 (mp-7456) 0.5480 0.000 2
SnF2 (mp-7457) 0.5671 0.000 2
TeO2 (mp-561224) 0.2723 0.013 2
TeO2 (mp-2739) 0.0052 0.011 2
Hg2WO4 (mp-32542) 0.6602 0.000 3
Hg2MoO4 (mp-566907) 0.5536 0.007 3
IO2F (mp-29946) 0.7436 0.000 3
LiFeF4 (mp-776827) 0.7050 0.079 3
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
12
U Values
--
Pseudopotentials
VASP PAW: O Te
Final Energy/Atom
-5.3679 eV
Corrected Energy
-70.0333 eV
-70.0333 eV = -64.4150 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 161691
  • 202792
  • 25706
  • 34422
  • 647513
  • 27515

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)