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Rb2Tl7

Alexandria ALEX

Alex-ID: agm003288985 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Tl7
Alex-ID
agm003288985
Elements
2
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
659.15
ų
Cell a
6.8429
Å
Cell b
6.8429
Å
Cell c
16.7276
Å
α angle
78.20
°
β angle
78.20
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl7
Rb
4.00 · 22.2%
Tl
14.00 · 77.8%

Energy & Stability

Energy above hull
0.0219
eV/atom
Formation energy
-0.0523
eV/atom
Corrected total energy
-37.9390
eV
Raw total energy
-37.9390
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.3574
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B7_12_spg166

Decomposition

RbTl3 Tl

Computed at

2022-01-16 11:43:57.380090

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: agm003288985).

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 agm003288985
data_agm003288985
_cell_length_a     6.84291
_cell_length_b     6.84291
_cell_length_c     16.72758
_cell_angle_alpha  78.19744
_cell_angle_beta   78.19744
_cell_angle_gamma  60.00000
_cell_volume       659.14615
_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 0.05249 0.05249 0.84253 1.00000
  Rb2 Rb 0.94751 0.94751 0.15747 1.00000
  Rb3 Rb 0.15013 0.15013 0.54960 1.00000
  Rb4 Rb 0.84987 0.84987 0.45040 1.00000
  Tl1 Tl 0.50000 0.50000 0.50000 1.00000
  Tl2 Tl 0.27760 0.27760 0.16721 1.00000
  Tl3 Tl 0.72240 0.72240 0.83279 1.00000
  Tl4 Tl 0.39013 0.39013 0.82961 1.00000
  Tl5 Tl 0.60987 0.60987 0.17039 1.00000
  Tl6 Tl 0.50000 0.00000 0.00000 1.00000
  Tl7 Tl 0.00000 0.50000 0.00000 1.00000
  Tl8 Tl 0.50000 0.50000 0.00000 1.00000
  Tl9 Tl 0.61237 0.61237 0.66683 1.00000
  Tl10 Tl 0.61237 0.10844 0.66683 1.00000
  Tl11 Tl 0.10844 0.61237 0.66683 1.00000
  Tl12 Tl 0.38763 0.38763 0.33317 1.00000
  Tl13 Tl 0.38763 0.89156 0.33317 1.00000
  Tl14 Tl 0.89156 0.38763 0.33317 1.00000
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