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CsTe

Alexandria ALEX

Alex-ID: agm078105486 · Space group: P2_1/c (#14)

Basic Information

Formula
CsTe
Alex-ID
agm078105486
Elements
2
Sites
8
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
447.91
ų
Cell a
5.5694
Å
Cell b
12.0214
Å
Cell c
7.1497
Å
α angle
90.00
°
β angle
110.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTe
Cs
4.00 · 50.0%
Te
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0236
eV/atom
Formation energy
-0.8657
eV/atom
Corrected total energy
-22.9178
eV
Raw total energy
-22.9178
eV

Electronic Structure

Indirect band gap
1.4045
eV
Direct band gap
1.4282
eV
DOS at Fermi level
-0.0008
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_542_spg14

Decomposition

CsTe

Computed at

2025-07-01 12:45:58

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: agm078105486).

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 agm078105486
data_agm078105486
_cell_length_a     5.56945
_cell_length_b     12.02144
_cell_length_c     7.14969
_cell_angle_alpha  90.00000
_cell_angle_beta   110.65877
_cell_angle_gamma  90.00000
_cell_volume       447.91105
_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 0.12529 0.11625 0.78174 1.00000
  Cs2 Cs 0.12529 0.38375 0.28174 1.00000
  Cs3 Cs 0.87471 0.61625 0.71826 1.00000
  Cs4 Cs 0.87471 0.88375 0.21826 1.00000
  Te1 Te 0.45817 0.09339 0.37475 1.00000
  Te2 Te 0.45817 0.40661 0.87475 1.00000
  Te3 Te 0.54183 0.59339 0.12525 1.00000
  Te4 Te 0.54183 0.90661 0.62525 1.00000
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