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TeO2

Alexandria ALEX

Alex-ID: agm002170519 · Space group: Ima2 (#46)

Basic Information

Formula
TeO2
Alex-ID
agm002170519
Elements
2
Sites
12
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
211.40
ų
Cell a
4.4974
Å
Cell b
7.0046
Å
Cell c
7.8960
Å
α angle
116.33
°
β angle
106.54
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeO2
Te
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0381
eV/atom
Formation energy
-1.4628
eV/atom
Corrected total energy
-69.7861
eV
Raw total energy
-64.1678
eV

Electronic Structure

Indirect band gap
2.7746
eV
Direct band gap
2.8598
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_222_spg9

Decomposition

TeO2

Computed at

2018-06-14 21:36:44

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002170519).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm002170519
data_agm002170519
_cell_length_a     4.49745
_cell_length_b     7.00455
_cell_length_c     7.89604
_cell_angle_alpha  116.32520
_cell_angle_beta   106.53506
_cell_angle_gamma  90.01817
_cell_volume       211.39881
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Te1 Te 0.14106 0.89495 0.78956 1.00000
  Te2 Te 0.85155 0.10556 0.21064 1.00000
  Te3 Te 0.59035 0.62571 0.25017 1.00000
  Te4 Te 0.84030 0.37560 0.75005 1.00000
  O1 O 0.80834 0.95287 0.90686 1.00000
  O2 O 0.15237 0.20243 0.79338 1.00000
  O3 O 0.70909 0.76488 0.53033 1.00000
  O4 O 0.85905 0.40921 0.20666 1.00000
  O5 O 0.40155 0.04629 0.09335 1.00000
  O6 O 0.86124 0.79923 0.20818 1.00000
  O7 O 0.67881 0.23475 0.46988 1.00000
  O8 O 0.15328 0.59103 0.79205 1.00000
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