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Rb2Tl12Bi

Alexandria ALEX

Alex-ID: agm005784005 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Rb2Tl12Bi
Alex-ID
agm005784005
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
1,099.75
ų
Cell a
7.2598
Å
Cell b
7.2598
Å
Cell c
20.8664
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Tl12Bi
Rb
4.00 · 13.3%
Tl
24.00 · 80.0%
Bi
2.00 · 6.7%

Energy & Stability

Energy above hull
0.0816
eV/atom
Formation energy
0.0026
eV/atom
Corrected total energy
-68.3457
eV
Raw total energy
-68.3457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
16.4011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C12_69_spg125

Decomposition

RbTl3 RbTl2Bi Tl

Computed at

2023-07-17 22:59:17.725931

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: agm005784005).

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 agm005784005
data_agm005784005
_cell_length_a     7.25977
_cell_length_b     7.25977
_cell_length_c     20.86645
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1099.74944
_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 0.50000 0.00000 0.26176 1.00000
  Rb2 Rb 0.00000 0.50000 0.26176 1.00000
  Rb3 Rb 0.00000 0.50000 0.73824 1.00000
  Rb4 Rb 0.50000 1.00000 0.73824 1.00000
  Tl1 Tl 0.50000 0.50000 0.80519 1.00000
  Tl2 Tl 0.00000 1.00000 0.80519 1.00000
  Tl3 Tl 0.74980 0.75020 0.90122 1.00000
  Tl4 Tl 0.24980 0.74980 0.90122 1.00000
  Tl5 Tl 0.00000 1.00000 0.34855 1.00000
  Tl6 Tl 0.25020 0.75020 0.09878 1.00000
  Tl7 Tl 0.83677 0.33677 0.56293 1.00000
  Tl8 Tl 0.50000 0.50000 0.34855 1.00000
  Tl9 Tl 0.25020 0.24980 0.90122 1.00000
  Tl10 Tl 0.75020 0.74980 0.09878 1.00000
  Tl11 Tl 0.33677 0.16323 0.56293 1.00000
  Tl12 Tl 0.66323 0.16323 0.43707 1.00000
  Tl13 Tl 0.00000 0.00000 0.65145 1.00000
  Tl14 Tl 0.16323 0.33677 0.43707 1.00000
  Tl15 Tl 0.24980 0.25020 0.09878 1.00000
  Tl16 Tl 0.83677 0.66323 0.43707 1.00000
  Tl17 Tl 0.66323 0.83677 0.56293 1.00000
  Tl18 Tl 0.00000 0.00000 0.19481 1.00000
  Tl19 Tl 0.16323 0.66323 0.56293 1.00000
  Tl20 Tl 0.50000 0.50000 0.65145 1.00000
  Tl21 Tl 0.75020 0.25020 0.90122 1.00000
  Tl22 Tl 0.50000 0.50000 0.19481 1.00000
  Tl23 Tl 0.33677 0.83677 0.43707 1.00000
  Tl24 Tl 0.74980 0.24980 0.09878 1.00000
  Bi1 Bi 0.50000 0.00000 0.00000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
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