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Rb5Tl6In

Alexandria ALEX

Alex-ID: agm006136158 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Tl6In
Alex-ID
agm006136158
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
567.23
ų
Cell a
9.7094
Å
Cell b
7.7529
Å
Cell c
9.4432
Å
α angle
65.76
°
β angle
78.54
°
γ angle
61.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Tl6In
Tl
6.00 · 50.0%
Rb
5.00 · 41.7%
In
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-0.0718
eV/atom
Corrected total energy
-22.6670
eV
Raw total energy
-22.6670
eV

Electronic Structure

Indirect band gap
0.0259
eV
Direct band gap
0.1492
eV
DOS at Fermi level
4.2297
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

Rb8In11 Rb8Tl11 RbIn4

Computed at

2023-09-04 10:36:10.977213

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: agm006136158).

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 agm006136158
data_agm006136158
_cell_length_a     9.70941
_cell_length_b     7.75288
_cell_length_c     9.44316
_cell_angle_alpha  65.76364
_cell_angle_beta   78.54144
_cell_angle_gamma  61.05695
_cell_volume       567.22999
_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
  Tl1 Tl 0.70038 0.93538 0.00000 1.00000
  Tl2 Tl 0.81621 0.94909 0.30005 1.00000
  Tl3 Tl 0.18379 0.75086 0.30005 1.00000
  Tl4 Tl 0.18379 0.05091 0.69995 1.00000
  Tl5 Tl 0.81621 0.24914 0.69995 1.00000
  Tl6 Tl 0.29962 0.06462 1.00000 1.00000
  Rb1 Rb 0.50000 0.20844 0.58311 1.00000
  Rb2 Rb 0.00000 0.64055 0.71891 1.00000
  Rb3 Rb 1.00000 0.35945 0.28109 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.79156 0.41689 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
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