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Cs2B2TeS6

Alexandria ALEX

Alex-ID: agm004573017 · Space group: C2/m (#12)

Basic Information

Formula
Cs2B2TeS6
Alex-ID
agm004573017
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
353.27
ų
Cell a
6.5640
Å
Cell b
7.9324
Å
Cell c
8.1291
Å
α angle
111.32
°
β angle
90.00
°
γ angle
114.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2B2TeS6
Cs
2.00 · 18.2%
B
2.00 · 18.2%
Te
1.00 · 9.1%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1783
eV/atom
Formation energy
-0.8567
eV/atom
Corrected total energy
-52.3982
eV
Raw total energy
-48.4174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
7.6355
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C2D6_319_spg12

Decomposition

CsBS2 Cs3B3S10 Te

Computed at

2022-06-23 07:03:27.020518

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: agm004573017).

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 agm004573017
data_agm004573017
_cell_length_a     6.56399
_cell_length_b     7.93245
_cell_length_c     8.12909
_cell_angle_alpha  111.32160
_cell_angle_beta   90.00000
_cell_angle_gamma  114.44017
_cell_volume       353.27404
_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 0.67731 0.35462 0.20498 1.00000
  Cs2 Cs 0.32269 0.64538 0.79502 1.00000
  B1 B 0.99072 0.98144 0.70184 1.00000
  B2 B 0.00928 0.01856 0.29816 1.00000
  Te1 Te 0.50000 0.00000 0.50000 1.00000
  S1 S 0.86079 0.72158 0.64834 1.00000
  S2 S 0.15293 0.85306 0.24797 1.00000
  S3 S 0.29988 0.14694 0.75203 1.00000
  S4 S 0.84707 0.14694 0.75203 1.00000
  S5 S 0.70012 0.85306 0.24797 1.00000
  S6 S 0.13921 0.27842 0.35166 1.00000
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