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TeO2

Elasticity Data ELA

MP-ID: mp-8377 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
TeO2
MP-ID
mp-8377
Elements
2
Sites
12
Density
5.6574
g/cm³
Volume
187.38
ų
Cell a
4.4073
Å
Cell b
4.8710
Å
Cell c
8.7285
Å
α Angle
90.00
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_12_12_1
Point Group
222
Crystal System
Orthorhombic
Bravais Lattice
Orthorhombic P
Stability
Yes
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
20.35 4.3643 8.1 (0,0,2)
20.88 4.2535 11.3 (0,1,1)
22.60 3.9342 40.7 (1,0,1)
27.29 3.2681 38.4 (1,1,0)
27.44 3.2504 100.0 (0,1,2)
28.79 3.1011 29.0 (1,0,2)
29.18 3.0606 58.8 (1,1,1)
34.28 2.6159 2.6 (1,1,2)
36.91 2.4355 13.9 (0,2,0)
37.02 2.4281 16.9 (1,0,3)
38.37 2.3459 2.9 (0,2,1)
41.38 2.1821 7.7 (0,0,4)
41.56 2.1731 4.4 (1,1,3)
42.30 2.1366 21.2 (2,0,1)
42.40 2.1317 2.0 (1,2,0)
42.51 2.1267 4.0 (0,2,2)
43.71 2.0708 7.2 (1,2,1)
45.16 2.0077 2.6 (2,1,0)
45.55 1.9914 9.2 (0,1,4)
46.41 1.9566 17.7 (2,1,1)
46.43 1.9556 2.9 (1,0,4)
47.47 1.9154 20.8 (1,2,2)
48.76 1.8675 3.6 (0,2,3)
50.28 1.8148 14.9 (1,1,4)
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Energy Properties

Formation Energy/atom
-1.49506
eV/atom
Energy/atom
-5.84147
eV/atom
Energy above Hull
0.0000
eV/atom
Uncorrected Energy
-13.5568
eV/atom
Volume/atom
15.62
ų
c/a Ratio
-

Electronic Properties

Metallic
Non-metal
Band Gap
2.916
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų

Elastic Properties

KVRH
21.082
GPa
GVRH
23.269
GPa
Young's Modulus E
51.032
GPa
Poisson Ratio ν
0.097
Pugh Ratio K/G
0.906
Vickers Hardness Est.
11.150
GPa
Ductility
Ductile
Anisotropy
1.314
Lame λ
5.569
GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
O · 0.667
Element Family
Metalloid-Nonmetal
Solute Fraction
0.333
Interstitial Fraction
0.000

Elasticity Features

Elastic Modulus Comparison (GPa)
Elastic Features
Elastic Anisotropy AU
1.3140
Homogeneous Poisson ν
0.0970
Homogeneity
0.0970

Related Tasks

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-8377
Reference Citation

The crystal structure and related material properties of TeO2 were obtained from the Materials Project database (MP-ID: mp-8377, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_TeO2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.40728137
_cell_length_b   4.87095789
_cell_length_c   8.72851176
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   TeO2
_chemical_formula_sum   'Te4 O8'
_cell_volume   187.38091447
_cell_formula_units_Z   4
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Te  Te0  1  0.37677337  0.02985562  0.60227173  1.0
  Te  Te1  1  0.87677337  0.47014438  0.39772827  1.0
  Te  Te2  1  0.62322663  0.52985562  0.89772827  1.0
  Te  Te3  1  0.12322663  0.97014438  0.10227173  1.0
  O  O4  1  0.77162367  0.14245928  0.53909558  1.0
  O  O5  1  0.27162367  0.35754072  0.46090442  1.0
  O  O6  1  0.22837633  0.64245928  0.96090442  1.0
  O  O7  1  0.72837633  0.85754072  0.03909558  1.0
  O  O8  1  0.17194670  0.75738133  0.27736095  1.0
  O  O9  1  0.67194670  0.74261867  0.72263905  1.0
  O  O10  1  0.82805330  0.25738133  0.22263905  1.0
  O  O11  1  0.32805330  0.24261867  0.77736095  1.0
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