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Cs3TlBi2

Alexandria ALEX

Alex-ID: agm005677758 · Space group: Ibam (#72)

Basic Information

Formula
Cs3TlBi2
Alex-ID
agm005677758
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
644.21
ų
Cell a
9.4431
Å
Cell b
8.1579
Å
Cell c
10.4336
Å
α angle
113.01
°
β angle
116.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3TlBi2
Cs
6.00 · 50.0%
Tl
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
-0.3106
eV/atom
Corrected total energy
-29.1227
eV
Raw total energy
-29.1227
eV

Electronic Structure

Indirect band gap
0.0377
eV
Direct band gap
0.0578
eV
DOS at Fermi level
7.3592
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_17_spg72

Decomposition

Cs2TlBi CsBi

Computed at

2023-08-17 12:33:35.774448

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: agm005677758).

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 agm005677758
data_agm005677758
_cell_length_a     9.44312
_cell_length_b     8.15794
_cell_length_c     10.43365
_cell_angle_alpha  113.01323
_cell_angle_beta   116.90625
_cell_angle_gamma  89.99999
_cell_volume       644.20984
_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 0.36620 0.67157 0.34315 1.00000
  Cs2 Cs 0.63380 0.32843 0.65685 1.00000
  Cs3 Cs 0.02305 0.82843 0.65685 1.00000
  Cs4 Cs 0.97695 0.17157 0.34315 1.00000
  Cs5 Cs 0.50000 0.75000 0.00000 1.00000
  Cs6 Cs 0.50000 0.25000 0.00000 1.00000
  Tl1 Tl 0.00000 0.25000 0.00000 1.00000
  Tl2 Tl 0.00000 0.75000 0.00000 1.00000
  Bi1 Bi 0.28246 0.09508 0.19015 1.00000
  Bi2 Bi 0.71754 0.90492 0.80985 1.00000
  Bi3 Bi 0.09231 0.40492 0.80985 1.00000
  Bi4 Bi 0.90769 0.59508 0.19015 1.00000
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