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CsTe2

Alexandria ALEX

Alex-ID: agm077843680 · Space group: P-1 (#2)

Basic Information

Formula
CsTe2
Alex-ID
agm077843680
Elements
2
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
285.36
ų
Cell a
5.5929
Å
Cell b
5.8878
Å
Cell c
9.9199
Å
α angle
94.39
°
β angle
118.55
°
γ angle
91.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTe2
Cs
2.00 · 33.3%
Te
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0374
eV/atom
Formation energy
-0.6112
eV/atom
Corrected total energy
-17.9466
eV
Raw total energy
-17.9466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1767
eV
DOS at Fermi level
1.4079
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_856_spg129

Decomposition

Cs2Te5 Cs2Te3

Computed at

2025-04-15 03:22:06

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: agm077843680).

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 agm077843680
data_agm077843680
_cell_length_a     5.59293
_cell_length_b     5.88784
_cell_length_c     9.91988
_cell_angle_alpha  94.39080
_cell_angle_beta   118.55153
_cell_angle_gamma  91.49940
_cell_volume       285.36005
_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 0.29964 0.77580 0.78589 1.00000
  Cs2 Cs 0.70036 0.22420 0.21411 1.00000
  Te1 Te 0.52761 0.75914 0.46296 1.00000
  Te2 Te 0.47239 0.24086 0.53704 1.00000
  Te3 Te 0.14098 0.68742 0.14270 1.00000
  Te4 Te 0.85902 0.31258 0.85730 1.00000
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