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Cs3(TlBi)4

Alexandria ALEX

Alex-ID: agm005708474 · Space group: C2/m (#12)

Basic Information

Formula
Cs3(TlBi)4
Alex-ID
agm005708474
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
482.93
ų
Cell a
5.3806
Å
Cell b
5.8440
Å
Cell c
15.9600
Å
α angle
77.94
°
β angle
79.94
°
γ angle
89.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(TlBi)4
Cs
3.00 · 27.3%
Tl
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0493
eV/atom
Formation energy
-0.2047
eV/atom
Corrected total energy
-29.8099
eV
Raw total energy
-29.8099
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7034
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_96_spg71

Decomposition

Cs(TlBi)2 CsTlBi

Computed at

2023-07-02 00:26:17.785854

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: agm005708474).

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 agm005708474
data_agm005708474
_cell_length_a     5.38058
_cell_length_b     5.84401
_cell_length_c     15.95996
_cell_angle_alpha  77.94127
_cell_angle_beta   79.94324
_cell_angle_gamma  89.84856
_cell_volume       482.93482
_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 0.64970 0.18256 0.69883 1.00000
  Cs2 Cs 0.35027 0.81744 0.30118 1.00000
  Cs3 Cs 1.00000 0.00008 0.99999 1.00000
  Tl1 Tl 0.09567 0.72652 0.81027 1.00000
  Tl2 Tl 0.24693 0.24547 0.50653 1.00000
  Tl3 Tl 0.75301 0.75439 0.49351 1.00000
  Tl4 Tl 0.90433 0.27361 0.18969 1.00000
  Bi1 Bi 0.54789 0.49395 0.90509 1.00000
  Bi2 Bi 0.45209 0.50622 0.09490 1.00000
  Bi3 Bi 0.80662 0.30472 0.39039 1.00000
  Bi4 Bi 0.19334 0.69517 0.60963 1.00000
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