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RbTl3Br8

Alexandria ALEX

Alex-ID: agm005995241 · Space group: C2/m (#12)

Basic Information

Formula
RbTl3Br8
Alex-ID
agm005995241
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
539.84
ų
Cell a
7.1161
Å
Cell b
7.1161
Å
Cell c
11.2358
Å
α angle
91.84
°
β angle
91.84
°
γ angle
71.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl3Br8
Rb
1.00 · 8.3%
Tl
3.00 · 25.0%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0137
eV/atom
Formation energy
-0.7739
eV/atom
Corrected total energy
-30.7367
eV
Raw total energy
-30.7367
eV

Electronic Structure

Indirect band gap
1.8585
eV
Direct band gap
1.8826
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_37_spg12

Decomposition

TlBr2 RbTlBr4

Computed at

2023-09-07 19:03:04.375249

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: agm005995241).

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 agm005995241
data_agm005995241
_cell_length_a     7.11611
_cell_length_b     7.11611
_cell_length_c     11.23576
_cell_angle_alpha  91.83916
_cell_angle_beta   91.83915
_cell_angle_gamma  71.72391
_cell_volume       539.84383
_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
  Tl1 Tl 0.59272 0.59272 0.25689 1.00000
  Tl2 Tl 0.40728 0.40728 0.74311 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.28062 0.79939 0.74370 1.00000
  Br2 Br 0.69232 0.69232 0.05240 1.00000
  Br3 Br 0.79939 0.28062 0.74370 1.00000
  Br4 Br 0.29056 0.29056 0.53991 1.00000
  Br5 Br 0.20061 0.71938 0.25630 1.00000
  Br6 Br 0.70944 0.70944 0.46009 1.00000
  Br7 Br 0.71938 0.20061 0.25630 1.00000
  Br8 Br 0.30768 0.30768 0.94760 1.00000
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