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Te3Se

Alexandria ALEX

Alex-ID: agm005493749 · Space group: I4/mmm (#139)

Basic Information

Formula
Te3Se
Alex-ID
agm005493749
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
290.64
ų
Cell a
17.2448
Å
Cell b
17.2448
Å
Cell c
17.2448
Å
α angle
166.23
°
β angle
166.23
°
γ angle
19.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te3Se
Te
6.00 · 75.0%
Se
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1882
eV/atom
Formation energy
0.1843
eV/atom
Corrected total energy
-24.3567
eV
Raw total energy
-24.3567
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0242
eV
DOS at Fermi level
6.5121
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1066_spg139

Decomposition

TeSe Te

Computed at

2023-03-20 10:58:56.478217

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: agm005493749).

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 agm005493749
data_agm005493749
_cell_length_a     17.24480
_cell_length_b     17.24480
_cell_length_c     17.24480
_cell_angle_alpha  166.22698
_cell_angle_beta   166.22698
_cell_angle_gamma  19.52548
_cell_volume       290.64305
_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 0.50000 0.50000 1.00000
  Te2 Te 0.50000 0.00000 0.50000 1.00000
  Te3 Te 0.75000 0.25000 0.50000 1.00000
  Te4 Te 0.25000 0.75000 0.50000 1.00000
  Te5 Te 0.87560 0.87560 0.00000 1.00000
  Te6 Te 0.12440 0.12440 0.00000 1.00000
  Se1 Se 0.62445 0.62445 0.00000 1.00000
  Se2 Se 0.37555 0.37555 0.00000 1.00000
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