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Rb6TlSb2

Alexandria ALEX

Alex-ID: agm003484545 · Space group: R-3m (#166)

Basic Information

Formula
Rb6TlSb2
Alex-ID
agm003484545
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
446.24
ų
Cell a
6.3209
Å
Cell b
6.3209
Å
Cell c
13.4033
Å
α angle
76.36
°
β angle
76.36
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6TlSb2
Rb
6.00 · 66.7%
Tl
1.00 · 11.1%
Sb
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0915
eV/atom
Formation energy
-0.2350
eV/atom
Corrected total energy
-18.5313
eV
Raw total energy
-18.5312
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
6.3795
Total magnetisation
0.0021
μB

Additional Information

Prototype ID

AB2C6_102_spg166

Decomposition

Rb8Tl11 Rb2TlSb Rb3Sb

Computed at

2022-03-10 14:40:33.886689

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: agm003484545).

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 agm003484545
data_agm003484545
_cell_length_a     6.32086
_cell_length_b     6.32086
_cell_length_c     13.40333
_cell_angle_alpha  76.36154
_cell_angle_beta   76.36154
_cell_angle_gamma  60.00000
_cell_volume       446.24217
_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 0.57883 0.57883 0.26352 1.00000
  Rb2 Rb 0.80908 0.80908 0.57276 1.00000
  Rb3 Rb 0.70778 0.70778 0.87665 1.00000
  Rb4 Rb 0.19092 0.19092 0.42724 1.00000
  Rb5 Rb 0.42117 0.42117 0.73648 1.00000
  Rb6 Rb 0.29222 0.29222 0.12335 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.90814 0.90814 0.27557 1.00000
  Sb2 Sb 0.09186 0.09186 0.72443 1.00000
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