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Rb3TlCl6

Alexandria ALEX

Alex-ID: agm005963552 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb3TlCl6
Alex-ID
agm005963552
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
706.78
ų
Cell a
7.7776
Å
Cell b
8.2054
Å
Cell c
11.0751
Å
α angle
90.00
°
β angle
89.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3TlCl6
Rb
6.00 · 30.0%
Tl
2.00 · 10.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0103
eV/atom
Formation energy
-1.8383
eV/atom
Corrected total energy
-62.3508
eV
Raw total energy
-62.3508
eV

Electronic Structure

Indirect band gap
2.5023
eV
Direct band gap
2.5659
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Rb3TlCl6

Computed at

2023-09-14 01:29:50

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: agm005963552).

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 agm005963552
data_agm005963552
_cell_length_a     7.77758
_cell_length_b     8.20535
_cell_length_c     11.07511
_cell_angle_alpha  90.00000
_cell_angle_beta   89.68167
_cell_angle_gamma  90.00000
_cell_volume       706.77822
_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 0.52601 0.92956 0.75280 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.47399 0.07044 0.24720 1.00000
  Rb4 Rb 0.02601 0.57044 0.25280 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
  Rb6 Rb 0.97399 0.42956 0.74720 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.72793 0.17643 0.94721 1.00000
  Cl2 Cl 0.66646 0.23185 0.57013 1.00000
  Cl3 Cl 0.61917 0.45199 0.27924 1.00000
  Cl4 Cl 0.38083 0.54801 0.72076 1.00000
  Cl5 Cl 0.33354 0.76815 0.42987 1.00000
  Cl6 Cl 0.27207 0.82357 0.05279 1.00000
  Cl7 Cl 0.22793 0.32357 0.44721 1.00000
  Cl8 Cl 0.16646 0.26815 0.07013 1.00000
  Cl9 Cl 0.11917 0.04801 0.77924 1.00000
  Cl10 Cl 0.88083 0.95199 0.22076 1.00000
  Cl11 Cl 0.83354 0.73185 0.92987 1.00000
  Cl12 Cl 0.77207 0.67643 0.55279 1.00000
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