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RbTl2InBr6

Alexandria ALEX

Alex-ID: agm004936628 · Space group: R3 (#146)

Basic Information

Formula
RbTl2InBr6
Alex-ID
agm004936628
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
403.03
ų
Cell a
8.1911
Å
Cell b
8.1917
Å
Cell c
8.4037
Å
α angle
60.79
°
β angle
60.78
°
γ angle
59.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbTl2InBr6
Rb
1.00 · 10.0%
Tl
2.00 · 20.0%
In
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
-1.0166
eV/atom
Corrected total energy
-28.6729
eV
Raw total energy
-28.6729
eV

Electronic Structure

Indirect band gap
2.4556
eV
Direct band gap
2.4556
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_596_spg1

Decomposition

RbInBr4 TlBr

Computed at

2022-07-21 17:25:09.463211

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: agm004936628).

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 agm004936628
data_agm004936628
_cell_length_a     8.19113
_cell_length_b     8.19173
_cell_length_c     8.40369
_cell_angle_alpha  60.78690
_cell_angle_beta   60.77716
_cell_angle_gamma  59.88866
_cell_volume       403.02581
_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 0.81286 0.81320 0.56033 1.00000
  Tl1 Tl 0.52968 0.52918 0.41232 1.00000
  Tl2 Tl 0.01797 0.01805 0.94662 1.00000
  In1 In 0.32434 0.32423 0.02689 1.00000
  Br1 Br 0.54740 0.21642 0.24075 1.00000
  Br2 Br 0.21597 0.99549 0.24116 1.00000
  Br3 Br 0.99504 0.54847 0.24025 1.00000
  Br4 Br 0.41542 0.66591 0.78176 1.00000
  Br5 Br 0.66656 0.13526 0.78281 1.00000
  Br6 Br 0.13635 0.41540 0.78231 1.00000
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