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RbAl2TlBr8

Alexandria ALEX

Alex-ID: agm059149486 · Space group: P-3m1 (#164)

Basic Information

Formula
RbAl2TlBr8
Alex-ID
agm059149486
Elements
4
Sites
12
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
558.04
ų
Cell a
7.7464
Å
Cell b
7.7464
Å
Cell c
10.7384
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAl2TlBr8
Rb
1.00 · 8.3%
Al
2.00 · 16.7%
Tl
1.00 · 8.3%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0318
eV/atom
Formation energy
-1.2179
eV/atom
Corrected total energy
-38.8228
eV
Raw total energy
-38.8228
eV

Electronic Structure

Indirect band gap
3.5022
eV
Direct band gap
3.5045
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D8_325_spg164

Decomposition

AlTlBr4 RbAlBr4

Computed at

2024-12-02 19:20:32

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: agm059149486).

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 agm059149486
data_agm059149486
_cell_length_a     7.74635
_cell_length_b     7.74635
_cell_length_c     10.73843
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       558.04071
_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
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.66667 0.33333 0.80635 1.00000
  Al2 Al 0.33333 0.66667 0.19365 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.83072 0.16928 0.73268 1.00000
  Br2 Br 0.83072 0.66143 0.73268 1.00000
  Br3 Br 0.33857 0.16928 0.73268 1.00000
  Br4 Br 0.66143 0.83072 0.26732 1.00000
  Br5 Br 0.33333 0.66667 0.97931 1.00000
  Br6 Br 0.66667 0.33333 0.02069 1.00000
  Br7 Br 0.16928 0.83072 0.26732 1.00000
  Br8 Br 0.16928 0.33857 0.26732 1.00000
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