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Rb2Na5Tl12

Alexandria ALEX

Alex-ID: agm005679124 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Na5Tl12
Alex-ID
agm005679124
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
617.97
ų
Cell a
8.5766
Å
Cell b
8.5766
Å
Cell c
8.5766
Å
α angle
83.04
°
β angle
83.04
°
γ angle
83.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na5Tl12
Rb
2.00 · 10.5%
Na
5.00 · 26.3%
Tl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0388
eV/atom
Formation energy
-0.0760
eV/atom
Corrected total energy
-38.3693
eV
Raw total energy
-38.3693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_274_spg166

Decomposition

Rb6Na4Tl13 Rb8Tl11 NaTl2

Computed at

2023-06-26 00:16:29.000867

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: agm005679124).

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 agm005679124
data_agm005679124
_cell_length_a     8.57661
_cell_length_b     8.57661
_cell_length_c     8.57661
_cell_angle_alpha  83.03880
_cell_angle_beta   83.03880
_cell_angle_gamma  83.03880
_cell_volume       617.97050
_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 0.65069 0.65069 0.65069 1.00000
  Rb2 Rb 0.34931 0.34931 0.34931 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.00000 0.50000 0.00000 1.00000
  Na3 Na 0.50000 0.00000 0.00000 1.00000
  Na4 Na 0.90171 0.90171 0.90171 1.00000
  Na5 Na 0.09829 0.09829 0.09829 1.00000
  Tl1 Tl 0.29305 0.70695 0.00000 1.00000
  Tl2 Tl 0.70695 1.00000 0.29305 1.00000
  Tl3 Tl 1.00000 0.29305 0.70695 1.00000
  Tl4 Tl 0.70695 0.29305 1.00000 1.00000
  Tl5 Tl 0.29305 0.00000 0.70695 1.00000
  Tl6 Tl 0.00000 0.70695 0.29305 1.00000
  Tl7 Tl 0.35354 0.35354 0.84955 1.00000
  Tl8 Tl 0.35354 0.84955 0.35354 1.00000
  Tl9 Tl 0.84955 0.35354 0.35354 1.00000
  Tl10 Tl 0.64646 0.15045 0.64646 1.00000
  Tl11 Tl 0.64646 0.64646 0.15045 1.00000
  Tl12 Tl 0.15045 0.64646 0.64646 1.00000
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