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Te2Se

Alexandria ALEX

Alex-ID: agm005481938 · Space group: I4/mcm (#140)

Basic Information

Formula
Te2Se
Alex-ID
agm005481938
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
172.01
ų
Cell a
6.1140
Å
Cell b
6.1140
Å
Cell c
6.1140
Å
α angle
114.70
°
β angle
114.70
°
γ angle
99.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te2Se
Te
4.00 · 66.7%
Se
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3146
eV/atom
Formation energy
0.3095
eV/atom
Corrected total energy
-17.6908
eV
Raw total energy
-17.6908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0665
eV
DOS at Fermi level
3.0197
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1932_spg141

Decomposition

TeSe Te

Computed at

2023-03-21 22:15:37.575066

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: agm005481938).

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 agm005481938
data_agm005481938
_cell_length_a     6.11405
_cell_length_b     6.11405
_cell_length_c     6.11405
_cell_angle_alpha  114.69875
_cell_angle_beta   114.69875
_cell_angle_gamma  99.45689
_cell_volume       172.01332
_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 0.34763 0.15237 0.50000 1.00000
  Te2 Te 0.65237 0.84763 0.50000 1.00000
  Te3 Te 0.15237 0.65237 0.80473 1.00000
  Te4 Te 0.84763 0.34763 0.19527 1.00000
  Se1 Se 0.75000 0.75000 0.00000 1.00000
  Se2 Se 0.25000 0.25000 0.00000 1.00000
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