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Te4Se

Alexandria ALEX

Alex-ID: agm005408886 · Space group: I4/mmm (#139)

Basic Information

Formula
Te4Se
Alex-ID
agm005408886
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
168.92
ų
Cell a
6.2922
Å
Cell b
6.2922
Å
Cell c
6.2922
Å
α angle
122.52
°
β angle
122.52
°
γ angle
85.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te4Se
Te
4.00 · 80.0%
Se
1.00 · 20.0%

Energy & Stability

Energy above hull
0.2321
eV/atom
Formation energy
0.2290
eV/atom
Corrected total energy
-14.9124
eV
Raw total energy
-14.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0398
eV
DOS at Fermi level
4.2527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_268_spg139

Decomposition

TeSe Te

Computed at

2023-03-17 21:04:24.609405

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: agm005408886).

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 agm005408886
data_agm005408886
_cell_length_a     6.29219
_cell_length_b     6.29219
_cell_length_c     6.29219
_cell_angle_alpha  122.51937
_cell_angle_beta   122.51937
_cell_angle_gamma  85.68904
_cell_volume       168.92353
_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 0.75000 0.25000 0.50000 1.00000
  Te2 Te 0.25000 0.75000 0.50000 1.00000
  Te3 Te 0.69597 0.69597 0.00000 1.00000
  Te4 Te 0.30403 0.30403 0.00000 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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