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Cs3Y(BiTe3)2

Alexandria ALEX

Alex-ID: agm040836634 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Y(BiTe3)2
Alex-ID
agm040836634
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
498.04
ų
Cell a
11.3783
Å
Cell b
11.3783
Å
Cell c
10.4362
Å
α angle
68.52
°
β angle
68.52
°
γ angle
23.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Y(BiTe3)2
Cs
3.00 · 25.0%
Y
1.00 · 8.3%
Bi
2.00 · 16.7%
Te
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0024
eV/atom
Formation energy
-0.8809
eV/atom
Corrected total energy
-46.2147
eV
Raw total energy
-46.2147
eV

Electronic Structure

Indirect band gap
1.3927
eV
Direct band gap
1.5154
eV
DOS at Fermi level
-0.0002
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

CsBiTe2 CsYTe2

Computed at

2024-11-03 06:57:53.097745

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: agm040836634).

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 agm040836634
data_agm040836634
_cell_length_a     11.37828
_cell_length_b     11.37828
_cell_length_c     10.43625
_cell_angle_alpha  68.51608
_cell_angle_beta   68.51608
_cell_angle_gamma  23.41916
_cell_volume       498.03704
_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 0.50000 0.50000 1.00000
  Cs2 Cs 0.83210 0.83210 0.83262 1.00000
  Cs3 Cs 0.16790 0.16790 0.16738 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Bi1 Bi 0.83442 0.83442 0.33185 1.00000
  Bi2 Bi 0.16558 0.16558 0.66815 1.00000
  Te1 Te 0.34886 0.34886 0.10984 1.00000
  Te2 Te 0.67991 0.67991 0.44909 1.00000
  Te3 Te 0.65114 0.65114 0.89016 1.00000
  Te4 Te 0.01100 0.01100 0.78744 1.00000
  Te5 Te 0.98900 0.98900 0.21256 1.00000
  Te6 Te 0.32009 0.32009 0.55091 1.00000
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