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Cs2Tl3Bi2

Alexandria ALEX

Alex-ID: agm003311468 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Tl3Bi2
Alex-ID
agm003311468
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
301.28
ų
Cell a
4.9800
Å
Cell b
7.7387
Å
Cell c
9.1743
Å
α angle
114.38
°
β angle
90.00
°
γ angle
108.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Tl3Bi2
Cs
2.00 · 28.6%
Tl
3.00 · 42.9%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0509
eV/atom
Formation energy
-0.2019
eV/atom
Corrected total energy
-17.9871
eV
Raw total energy
-17.9871
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4497
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_235_spg12

Decomposition

CsTlBi Tl

Computed at

2022-01-23 07:40:19.368261

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: agm003311468).

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 agm003311468
data_agm003311468
_cell_length_a     4.98000
_cell_length_b     7.73871
_cell_length_c     9.17427
_cell_angle_alpha  114.37748
_cell_angle_beta   90.00000
_cell_angle_gamma  108.76933
_cell_volume       301.28070
_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 0.87504 0.75009 0.23896 1.00000
  Cs2 Cs 0.12496 0.24991 0.76104 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Tl2 Tl 0.63350 0.26701 0.43379 1.00000
  Tl3 Tl 0.36650 0.73299 0.56621 1.00000
  Bi1 Bi 0.83915 0.67830 0.76819 1.00000
  Bi2 Bi 0.16085 0.32170 0.23181 1.00000
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