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Cs4Tl4Bi

Alexandria ALEX

Alex-ID: agm006030516 · Space group: I-42m (#121)

Basic Information

Formula
Cs4Tl4Bi
Alex-ID
agm006030516
Elements
3
Sites
9
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
500.60
ų
Cell a
7.6860
Å
Cell b
10.0670
Å
Cell c
7.6860
Å
α angle
67.56
°
β angle
90.00
°
γ angle
112.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Tl4Bi
Cs
4.00 · 44.4%
Tl
4.00 · 44.4%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1851
eV/atom
Formation energy
-0.0184
eV/atom
Corrected total energy
-16.9373
eV
Raw total energy
-16.9373
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.5533
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_326_spg121

Decomposition

CsTl2 Cs2TlBi Cs3Bi

Computed at

2023-08-10 22:30:53.140796

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: agm006030516).

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 agm006030516
data_agm006030516
_cell_length_a     7.68603
_cell_length_b     10.06700
_cell_length_c     7.68603
_cell_angle_alpha  67.55824
_cell_angle_beta   90.00000
_cell_angle_gamma  112.44176
_cell_volume       500.59587
_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 0.19571 0.76991 0.42579 1.00000
  Cs2 Cs 0.57421 0.76991 0.80429 1.00000
  Cs3 Cs 0.42579 0.23009 0.57421 1.00000
  Cs4 Cs 0.80429 0.23009 0.19571 1.00000
  Tl1 Tl 0.31536 0.32281 0.99255 1.00000
  Tl2 Tl 0.00745 0.32281 0.68464 1.00000
  Tl3 Tl 0.99255 0.67719 0.00745 1.00000
  Tl4 Tl 0.68464 0.67719 0.31536 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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