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Cs3(Tl2Bi)2

Alexandria ALEX

Alex-ID: agm003333158 · Space group: C2/c (#15)

Basic Information

Formula
Cs3(Tl2Bi)2
Alex-ID
agm003333158
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
864.78
ų
Cell a
7.9791
Å
Cell b
10.6782
Å
Cell c
10.6782
Å
α angle
72.35
°
β angle
93.31
°
γ angle
93.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(Tl2Bi)2
Cs
6.00 · 33.3%
Tl
8.00 · 44.4%
Bi
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.1855
eV/atom
Corrected total energy
-42.9322
eV
Raw total energy
-42.9322
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1341
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_406_spg15

Decomposition

Cs3Tl3Bi2 CsTl11 CsTlBi

Computed at

2022-02-01 21:45:01.016844

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: agm003333158).

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 agm003333158
data_agm003333158
_cell_length_a     7.97905
_cell_length_b     10.67822
_cell_length_c     10.67822
_cell_angle_alpha  72.35368
_cell_angle_beta   93.30794
_cell_angle_gamma  93.30795
_cell_volume       864.77766
_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 0.72237 0.03658 0.23198 1.00000
  Cs2 Cs 0.77763 0.76802 0.96342 1.00000
  Cs3 Cs 0.27763 0.96342 0.76802 1.00000
  Cs4 Cs 0.22237 0.23198 0.03658 1.00000
  Cs5 Cs 0.25000 0.56364 0.43636 1.00000
  Cs6 Cs 0.75000 0.43636 0.56364 1.00000
  Tl1 Tl 0.27447 0.93992 0.35938 1.00000
  Tl2 Tl 0.22553 0.64062 0.06008 1.00000
  Tl3 Tl 0.72553 0.06008 0.64062 1.00000
  Tl4 Tl 0.77447 0.35938 0.93992 1.00000
  Tl5 Tl 0.04474 0.17366 0.44716 1.00000
  Tl6 Tl 0.45526 0.55284 0.82634 1.00000
  Tl7 Tl 0.95526 0.82634 0.55284 1.00000
  Tl8 Tl 0.54474 0.44716 0.17366 1.00000
  Bi1 Bi 0.43672 0.20733 0.42115 1.00000
  Bi2 Bi 0.06328 0.57885 0.79267 1.00000
  Bi3 Bi 0.56328 0.79267 0.57885 1.00000
  Bi4 Bi 0.93672 0.42115 0.20733 1.00000
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