Navigation

HEAS Data Platform · Materials Science Database

Rb3Tl8Bi3

Alexandria ALEX

Alex-ID: agm005687979 · Space group: C2/m (#12)

Basic Information

Formula
Rb3Tl8Bi3
Alex-ID
agm005687979
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.37
ų
Cell a
5.5677
Å
Cell b
10.3233
Å
Cell c
10.2237
Å
α angle
69.09
°
β angle
74.20
°
γ angle
74.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Tl8Bi3
Rb
3.00 · 21.4%
Tl
8.00 · 57.1%
Bi
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0323
eV/atom
Formation energy
-0.1502
eV/atom
Corrected total energy
-35.5792
eV
Raw total energy
-35.5792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0300
eV
DOS at Fermi level
5.4887
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

RbTl2Bi Tl

Computed at

2023-06-29 11:04:42.444790

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: agm005687979).

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 agm005687979
data_agm005687979
_cell_length_a     5.56767
_cell_length_b     10.32329
_cell_length_c     10.22368
_cell_angle_alpha  69.09106
_cell_angle_beta   74.19925
_cell_angle_gamma  74.35564
_cell_volume       518.36886
_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 0.30048 0.68996 0.70907 1.00000
  Rb2 Rb 0.69952 0.31004 0.29093 1.00000
  Rb3 Rb 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.13756 0.14956 0.57531 1.00000
  Tl2 Tl 0.86244 0.85044 0.42469 1.00000
  Tl3 Tl 0.84962 0.43254 0.86822 1.00000
  Tl4 Tl 0.15038 0.56746 0.13178 1.00000
  Tl5 Tl 0.49832 0.68508 0.31827 1.00000
  Tl6 Tl 0.50168 0.31492 0.68173 1.00000
  Tl7 Tl 0.32856 0.02600 0.31687 1.00000
  Tl8 Tl 0.67144 0.97400 0.68313 1.00000
  Bi1 Bi 0.00000 0.50000 0.50000 1.00000
  Bi2 Bi 0.65173 0.71889 0.97765 1.00000
  Bi3 Bi 0.34827 0.28111 0.02235 1.00000
Get direct link