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TeO3

Alexandria ALEX

Alex-ID: agm003219862 · Space group: Pnna (#52)

Basic Information

Formula
TeO3
Alex-ID
agm003219862
Elements
2
Sites
16
Space group
Pnna (#52)
Crystal system
orthorhombic
Volume
218.07
ų
Cell a
4.9368
Å
Cell b
5.2243
Å
Cell c
8.4552
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeO3
Te
4.00 · 25.0%
O
12.00 · 75.0%

Energy & Stability

Energy above hull
0.0220
eV/atom
Formation energy
-1.3210
eV/atom
Corrected total energy
-93.2009
eV
Raw total energy
-84.7734
eV

Electronic Structure

Indirect band gap
1.2514
eV
Direct band gap
1.2514
eV
DOS at Fermi level
-0.0009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_352_spg52

Decomposition

TeO3

Computed at

2021-12-06 14:19:45.948941

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: agm003219862).

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 agm003219862
data_agm003219862
_cell_length_a     4.93681
_cell_length_b     5.22434
_cell_length_c     8.45521
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       218.07331
_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 0.00000 0.75000 0.09234 1.00000
  Te2 Te 0.50000 0.75000 0.40766 1.00000
  Te3 Te 0.00000 0.25000 0.90766 1.00000
  Te4 Te 0.50000 0.25000 0.59234 1.00000
  O1 O 0.25000 0.88722 0.25000 1.00000
  O2 O 0.28830 0.93544 0.57388 1.00000
  O3 O 0.21170 0.93544 0.92612 1.00000
  O4 O 0.71170 0.06456 0.42612 1.00000
  O5 O 0.78830 0.06456 0.07388 1.00000
  O6 O 0.75000 0.11278 0.75000 1.00000
  O7 O 0.25000 0.38722 0.75000 1.00000
  O8 O 0.21170 0.43544 0.07388 1.00000
  O9 O 0.28830 0.43544 0.42612 1.00000
  O10 O 0.78830 0.56456 0.92612 1.00000
  O11 O 0.71170 0.56456 0.57388 1.00000
  O12 O 0.75000 0.61278 0.25000 1.00000
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