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Rb2Na12Tl5

Alexandria ALEX

Alex-ID: agm005679128 · Space group: R-3m (#166)

Basic Information

Formula
Rb2Na12Tl5
Alex-ID
agm005679128
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
690.41
ų
Cell a
8.8799
Å
Cell b
8.8799
Å
Cell c
8.8799
Å
α angle
84.29
°
β angle
84.29
°
γ angle
84.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Na12Tl5
Rb
2.00 · 10.5%
Na
12.00 · 63.2%
Tl
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0239
eV/atom
Formation energy
-0.0604
eV/atom
Corrected total energy
-30.7425
eV
Raw total energy
-30.7425
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_0_spg166

Decomposition

Na5Tl2 Na2Tl Rb

Computed at

2023-06-25 23:30:20.811920

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: agm005679128).

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 agm005679128
data_agm005679128
_cell_length_a     8.87987
_cell_length_b     8.87987
_cell_length_c     8.87987
_cell_angle_alpha  84.28708
_cell_angle_beta   84.28708
_cell_angle_gamma  84.28708
_cell_volume       690.41082
_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 0.65954 0.65954 0.65954 1.00000
  Rb2 Rb 0.34046 0.34046 0.34046 1.00000
  Na1 Na 0.27706 0.72294 1.00000 1.00000
  Na2 Na 0.72294 1.00000 0.27706 1.00000
  Na3 Na 0.00000 0.27706 0.72294 1.00000
  Na4 Na 0.72294 0.27706 0.00000 1.00000
  Na5 Na 0.27706 0.00000 0.72294 1.00000
  Na6 Na 1.00000 0.72294 0.27706 1.00000
  Na7 Na 0.33933 0.33933 0.88755 1.00000
  Na8 Na 0.33933 0.88755 0.33933 1.00000
  Na9 Na 0.88755 0.33933 0.33933 1.00000
  Na10 Na 0.66067 0.11245 0.66067 1.00000
  Na11 Na 0.66067 0.66067 0.11245 1.00000
  Na12 Na 0.11245 0.66067 0.66067 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.00000 1.00000
  Tl4 Tl 0.90273 0.90273 0.90273 1.00000
  Tl5 Tl 0.09727 0.09727 0.09727 1.00000
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