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Rb2Tl6Pb

Alexandria ALEX

Alex-ID: agm005666064 · Space group: P6/mmm (#191)

Basic Information

Formula
Rb2Tl6Pb
Alex-ID
agm005666064
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
314.14
ų
Cell a
9.9207
Å
Cell b
9.9207
Å
Cell c
3.6857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl6Pb
Rb
2.00 · 22.2%
Tl
6.00 · 66.7%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0533
eV/atom
Formation energy
-0.0362
eV/atom
Corrected total energy
-20.1673
eV
Raw total energy
-20.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8179
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_735_spg191

Decomposition

RbTl3 RbTlPb Tl

Computed at

2023-07-14 11:36:16.640914

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: agm005666064).

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 agm005666064
data_agm005666064
_cell_length_a     9.92070
_cell_length_b     9.92070
_cell_length_c     3.68565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       314.14422
_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 0.33333 0.66667 0.00000 1.00000
  Rb2 Rb 0.66667 0.33333 0.00000 1.00000
  Tl1 Tl 0.68586 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.68586 0.50000 1.00000
  Tl3 Tl 0.31414 0.00000 0.50000 1.00000
  Tl4 Tl 0.68586 0.68586 0.50000 1.00000
  Tl5 Tl 0.00000 0.31414 0.50000 1.00000
  Tl6 Tl 0.31414 0.31414 0.50000 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
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