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TeSe8

Alexandria ALEX

Alex-ID: agm005504334 · Space group: I4/mmm (#139)

Basic Information

Formula
TeSe8
Alex-ID
agm005504334
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
323.55
ų
Cell a
8.1894
Å
Cell b
8.1894
Å
Cell c
8.1894
Å
α angle
96.28
°
β angle
96.28
°
γ angle
141.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeSe8
Te
1.00 · 11.1%
Se
8.00 · 88.9%

Energy & Stability

Energy above hull
0.1870
eV/atom
Formation energy
0.1836
eV/atom
Corrected total energy
-29.4145
eV
Raw total energy
-29.4145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0122
eV
DOS at Fermi level
4.7189
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB8_38_spg139

Decomposition

TeSe2 Se

Computed at

2023-03-19 15:18:39.028860

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: agm005504334).

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 agm005504334
data_agm005504334
_cell_length_a     8.18940
_cell_length_b     8.18940
_cell_length_c     8.18940
_cell_angle_alpha  96.27935
_cell_angle_beta   96.27935
_cell_angle_gamma  141.37498
_cell_volume       323.55048
_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 0.00000 0.00000 1.00000
  Se1 Se 0.76592 0.23408 0.00000 1.00000
  Se2 Se 0.23408 0.76592 0.00000 1.00000
  Se3 Se 0.00000 0.74603 0.74603 1.00000
  Se4 Se 0.23408 0.23408 0.46817 1.00000
  Se5 Se 0.74603 0.00000 0.74603 1.00000
  Se6 Se 0.76592 0.76592 0.53183 1.00000
  Se7 Se 0.00000 0.25397 0.25397 1.00000
  Se8 Se 0.25397 0.00000 0.25397 1.00000
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