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CsTl3Br8

Alexandria ALEX

Alex-ID: agm005995250 · Space group: P-3m1 (#164)

Basic Information

Formula
CsTl3Br8
Alex-ID
agm005995250
Elements
3
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
632.52
ų
Cell a
8.2437
Å
Cell b
8.2437
Å
Cell c
10.7474
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl3Br8
Cs
1.00 · 8.3%
Tl
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.7771
eV/atom
Corrected total energy
-30.6633
eV
Raw total energy
-30.6633
eV

Electronic Structure

Indirect band gap
1.3797
eV
Direct band gap
1.5118
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_3_spg164

Decomposition

TlBr2 CsTlBr4

Computed at

2023-09-07 18:11:46.847516

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: agm005995250).

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 agm005995250
data_agm005995250
_cell_length_a     8.24366
_cell_length_b     8.24366
_cell_length_c     10.74741
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00001
_cell_volume       632.51989
_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 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.33333 0.66667 0.79865 1.00000
  Tl2 Tl 0.66667 0.33333 0.20135 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.15905 0.84095 0.71681 1.00000
  Br2 Br 0.31810 0.15905 0.28319 1.00000
  Br3 Br 0.33333 0.66667 0.03975 1.00000
  Br4 Br 0.66667 0.33333 0.96025 1.00000
  Br5 Br 0.84095 0.68190 0.28319 1.00000
  Br6 Br 0.15905 0.31810 0.71681 1.00000
  Br7 Br 0.68190 0.84095 0.71681 1.00000
  Br8 Br 0.84095 0.15905 0.28319 1.00000
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