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Cs3Y(BiTe3)2

Alexandria ALEX

Alex-ID: agm041874271 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Y(BiTe3)2
Alex-ID
agm041874271
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
497.89
ų
Cell a
8.0297
Å
Cell b
8.0297
Å
Cell c
9.3093
Å
α angle
81.74
°
β angle
98.26
°
γ angle
60.00
°

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
0.0029
eV/atom
Formation energy
-0.8804
eV/atom
Corrected total energy
-46.2087
eV
Raw total energy
-46.2087
eV

Electronic Structure

Indirect band gap
1.6536
eV
Direct band gap
1.7244
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_505_spg12

Decomposition

CsBiTe2 CsYTe2

Computed at

2024-11-26 11:45:21.179306

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: agm041874271).

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 agm041874271
data_agm041874271
_cell_length_a     8.02968
_cell_length_b     8.02968
_cell_length_c     9.30931
_cell_angle_alpha  81.73599
_cell_angle_beta   98.26401
_cell_angle_gamma  60.00335
_cell_volume       497.88761
_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 0.16857 0.16857 0.50000 1.00000
  Cs2 Cs 0.83143 0.83143 0.50000 1.00000
  Cs3 Cs 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.33357 0.33357 0.00000 1.00000
  Bi2 Bi 0.66643 0.66643 0.00000 1.00000
  Te1 Te 0.39198 0.93641 0.19086 1.00000
  Te2 Te 0.26458 0.73542 0.80864 1.00000
  Te3 Te 0.60802 0.06359 0.80914 1.00000
  Te4 Te 0.06359 0.60802 0.19086 1.00000
  Te5 Te 0.73542 0.26458 0.19136 1.00000
  Te6 Te 0.93641 0.39198 0.80914 1.00000
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