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Cs(BiTe2)2

Alexandria ALEX

Alex-ID: agm003454201 · Space group: Cmcm (#63)

Basic Information

Formula
Cs(BiTe2)2
Alex-ID
agm003454201
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
567.62
ų
Cell a
4.4376
Å
Cell b
7.8517
Å
Cell c
16.9831
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(BiTe2)2
Cs
2.00 · 14.3%
Bi
4.00 · 28.6%
Te
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1316
eV/atom
Formation energy
-0.3260
eV/atom
Corrected total energy
-46.9342
eV
Raw total energy
-46.9342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
11.6465
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C4_972_spg63

Decomposition

Cs3Bi7Te12 Cs2Te5 CsBi3Te5

Computed at

2022-02-20 01:47:55.450164

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: agm003454201).

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 agm003454201
data_agm003454201
_cell_length_a     4.43764
_cell_length_b     7.85171
_cell_length_c     16.98309
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.41490
_cell_volume       567.62450
_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 0.58970 0.17939 0.75000 1.00000
  Cs2 Cs 0.41030 0.82061 0.25000 1.00000
  Bi1 Bi 0.13921 0.27841 0.43943 1.00000
  Bi2 Bi 0.86079 0.72159 0.93943 1.00000
  Bi3 Bi 0.13921 0.27841 0.06057 1.00000
  Bi4 Bi 0.86079 0.72159 0.56057 1.00000
  Te1 Te 0.77415 0.54829 0.10379 1.00000
  Te2 Te 0.77415 0.54829 0.39621 1.00000
  Te3 Te 0.22585 0.45171 0.89621 1.00000
  Te4 Te 0.22585 0.45171 0.60379 1.00000
  Te5 Te 0.87430 0.74860 0.75000 1.00000
  Te6 Te 0.12570 0.25140 0.25000 1.00000
  Te7 Te 0.50000 0.00000 0.00000 1.00000
  Te8 Te 0.50000 0.00000 0.50000 1.00000
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