Navigation

HEAS Data Platform · Materials Science Database

CsAl2TlBr8

Alexandria ALEX

Alex-ID: agm064922982 · Space group: R-3 (#148)

Basic Information

Formula
CsAl2TlBr8
Alex-ID
agm064922982
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
469.40
ų
Cell a
7.6454
Å
Cell b
7.6556
Å
Cell c
10.2365
Å
α angle
68.14
°
β angle
68.43
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsAl2TlBr8
Cs
1.00 · 8.3%
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0099
eV/atom
Formation energy
-1.2547
eV/atom
Corrected total energy
-39.1533
eV
Raw total energy
-39.1533
eV

Electronic Structure

Indirect band gap
4.0867
eV
Direct band gap
4.2015
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

AlTlBr4 CsAlBr4

Computed at

2025-01-30 15:39:14

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: agm064922982).

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 agm064922982
data_agm064922982
_cell_length_a     7.64537
_cell_length_b     7.65564
_cell_length_c     10.23652
_cell_angle_alpha  68.13822
_cell_angle_beta   68.43238
_cell_angle_gamma  60.06249
_cell_volume       469.39573
_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
  Al1 Al 0.77098 0.76829 0.69323 1.00000
  Al2 Al 0.22902 0.23171 0.30677 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.85220 0.85120 0.44446 1.00000
  Br2 Br 0.60481 0.54654 0.78487 1.00000
  Br3 Br 0.14780 0.14880 0.55554 1.00000
  Br4 Br 0.55019 0.06481 0.78432 1.00000
  Br5 Br 0.44981 0.93519 0.21568 1.00000
  Br6 Br 0.06857 0.60190 0.78492 1.00000
  Br7 Br 0.93143 0.39810 0.21508 1.00000
  Br8 Br 0.39519 0.45346 0.21513 1.00000
Get direct link