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Te5Se

Alexandria ALEX

Alex-ID: agm005457932 · Space group: F-43m (#216)

Basic Information

Formula
Te5Se
Alex-ID
agm005457932
Elements
2
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
173.59
ų
Cell a
6.2615
Å
Cell b
6.2615
Å
Cell c
6.2615
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te5Se
Te
5.00 · 83.3%
Se
1.00 · 16.7%

Energy & Stability

Energy above hull
0.5990
eV/atom
Formation energy
0.5965
eV/atom
Corrected total energy
-15.6202
eV
Raw total energy
-15.6202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
9.4261
Total magnetisation
0.0027
μB

Additional Information

Prototype ID

AB5_3_spg216

Decomposition

TeSe Te

Computed at

2023-03-21 22:15:42.849236

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: agm005457932).

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 agm005457932
data_agm005457932
_cell_length_a     6.26148
_cell_length_b     6.26148
_cell_length_c     6.26148
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       173.58648
_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 0.25000 0.25000 0.25000 1.00000
  Te2 Te 0.62520 0.62520 0.62520 1.00000
  Te3 Te 0.62520 0.62520 0.12441 1.00000
  Te4 Te 0.12441 0.62520 0.62520 1.00000
  Te5 Te 0.62520 0.12441 0.62520 1.00000
  Se1 Se 0.00000 0.00000 0.00000 1.00000
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