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GaTeO4

Alexandria ALEX

Alex-ID: agm005758066 · Space group: P-1 (#2)

Basic Information

Formula
GaTeO4
Alex-ID
agm005758066
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
154.42
ų
Cell a
4.8747
Å
Cell b
5.8310
Å
Cell c
6.8362
Å
α angle
93.21
°
β angle
127.24
°
γ angle
88.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaTeO4
Ga
2.00 · 16.7%
Te
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1076
eV/atom
Formation energy
-1.7150
eV/atom
Corrected total energy
-72.5871
eV
Raw total energy
-66.9688
eV

Electronic Structure

Indirect band gap
1.0874
eV
Direct band gap
1.5167
eV
DOS at Fermi level
-0.0036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3308_spg2

Decomposition

Ga2TeO6 TeO2

Computed at

2023-07-30 22:26:59.030231

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: agm005758066).

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 agm005758066
data_agm005758066
_cell_length_a     4.87473
_cell_length_b     5.83100
_cell_length_c     6.83615
_cell_angle_alpha  93.20536
_cell_angle_beta   127.24425
_cell_angle_gamma  88.83944
_cell_volume       154.42206
_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
  Ga1 Ga 0.58759 0.26520 0.03323 1.00000
  Ga2 Ga 0.41241 0.73480 0.96677 1.00000
  Te1 Te 0.00001 1.00000 0.50000 1.00000
  Te2 Te 0.50000 0.50000 0.50000 1.00000
  O1 O 0.89168 0.24248 0.64524 1.00000
  O2 O 0.42063 0.49177 0.15029 1.00000
  O3 O 0.10831 0.75753 0.35476 1.00000
  O4 O 0.57937 0.50823 0.84971 1.00000
  O5 O 0.93233 0.76693 0.67309 1.00000
  O6 O 0.52677 0.99052 0.19747 1.00000
  O7 O 0.06767 0.23307 0.32691 1.00000
  O8 O 0.47322 0.00948 0.80253 1.00000
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