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Rb(TlBr3)2

Alexandria ALEX

Alex-ID: agm097181865 · Space group: P1 (#1)

Basic Information

Formula
Rb(TlBr3)2
Alex-ID
agm097181865
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
395.50
ų
Cell a
5.7821
Å
Cell b
5.8546
Å
Cell c
13.2732
Å
α angle
92.56
°
β angle
118.23
°
γ angle
88.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(TlBr3)2
Rb
1.00 · 11.1%
Tl
2.00 · 22.2%
Br
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0703
eV/atom
Formation energy
-0.7703
eV/atom
Corrected total energy
-22.6704
eV
Raw total energy
-22.6704
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.7131
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1652_spg38

Decomposition

TlBr2 RbTlBr4

Computed at

2025-04-08 13:30:35

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: agm097181865).

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 agm097181865
data_agm097181865
_cell_length_a     5.78212
_cell_length_b     5.85463
_cell_length_c     13.27325
_cell_angle_alpha  92.56391
_cell_angle_beta   118.22522
_cell_angle_gamma  88.86245
_cell_volume       395.50451
_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 0.46804 0.56087 0.25339 1.00000
  Tl1 Tl 0.08729 0.08856 0.84647 1.00000
  Tl2 Tl 0.18859 0.08071 0.47359 1.00000
  Br1 Br 0.83907 0.33680 0.03762 1.00000
  Br2 Br 0.14243 0.57632 0.42075 1.00000
  Br3 Br 0.63298 0.07812 0.12320 1.00000
  Br4 Br 0.05880 0.59739 0.95286 1.00000
  Br5 Br 0.64101 0.07497 0.42958 1.00000
  Br6 Br 0.44178 0.10627 0.71253 1.00000
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