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TeSe5

Alexandria ALEX

Alex-ID: agm005462878 · Space group: Amm2 (#38)

Basic Information

Formula
TeSe5
Alex-ID
agm005462878
Elements
2
Sites
6
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
173.85
ų
Cell a
10.5796
Å
Cell b
10.5796
Å
Cell c
3.9145
Å
α angle
90.00
°
β angle
90.00
°
γ angle
156.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeSe5
Te
1.00 · 16.7%
Se
5.00 · 83.3%

Energy & Stability

Energy above hull
0.1734
eV/atom
Formation energy
0.1683
eV/atom
Corrected total energy
-19.5852
eV
Raw total energy
-19.5852
eV

Electronic Structure

Indirect band gap
0.0013
eV
Direct band gap
0.1203
eV
DOS at Fermi level
0.9653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_10_spg38

Decomposition

TeSe2 Se

Computed at

2023-03-21 21:39:22.632285

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: agm005462878).

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 agm005462878
data_agm005462878
_cell_length_a     10.57962
_cell_length_b     10.57962
_cell_length_c     3.91446
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  156.62178
_cell_volume       173.85323
_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 0.09950 0.90050 0.50000 1.00000
  Se1 Se 0.01498 0.98502 0.00000 1.00000
  Se2 Se 0.35051 0.64949 0.00000 1.00000
  Se3 Se 0.68744 0.31256 0.00000 1.00000
  Se4 Se 0.42122 0.57878 0.50000 1.00000
  Se5 Se 0.75968 0.24032 0.50000 1.00000
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