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Cs5Te6As

Alexandria ALEX

Alex-ID: agm003676913 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Te6As
Alex-ID
agm003676913
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
601.31
ų
Cell a
10.1011
Å
Cell b
8.1676
Å
Cell c
8.8803
Å
α angle
62.62
°
β angle
79.89
°
γ angle
67.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Te6As
Cs
5.00 · 41.7%
Te
6.00 · 50.0%
As
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2617
eV/atom
Formation energy
-0.5081
eV/atom
Corrected total energy
-33.8785
eV
Raw total energy
-33.8784
eV

Electronic Structure

Indirect band gap
0.0782
eV
Direct band gap
0.1399
eV
DOS at Fermi level
4.1339
Total magnetisation
4.0026
μB

Additional Information

Prototype ID

AB5C6_27_spg12

Decomposition

Cs3Te3As Cs2Te3

Computed at

2022-04-09 19:27:37.216826

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: agm003676913).

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 agm003676913
data_agm003676913
_cell_length_a     10.10107
_cell_length_b     8.16763
_cell_length_c     8.88030
_cell_angle_alpha  62.62107
_cell_angle_beta   79.88972
_cell_angle_gamma  67.55967
_cell_volume       601.31022
_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
  Cs1 Cs 0.50000 0.19549 0.60901 1.00000
  Cs2 Cs 0.00000 0.34439 0.31121 1.00000
  Cs3 Cs 0.50000 0.50000 0.00000 1.00000
  Cs4 Cs 1.00000 0.65561 0.68879 1.00000
  Cs5 Cs 0.50000 0.80451 0.39099 1.00000
  Te1 Te 0.78900 0.04215 0.27298 1.00000
  Te2 Te 0.21100 0.68486 0.27298 1.00000
  Te3 Te 0.24158 0.11203 1.00000 1.00000
  Te4 Te 0.75842 0.88797 0.00000 1.00000
  Te5 Te 0.78900 0.31514 0.72702 1.00000
  Te6 Te 0.21100 0.95785 0.72702 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
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