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Sr(TlBi3)2

Alexandria ALEX

Alex-ID: agm005773760 · Space group: R-3m (#166)

Basic Information

Formula
Sr(TlBi3)2
Alex-ID
agm005773760
Elements
3
Sites
9
Space group
R-3m (#166)
Crystal system
trigonal
Volume
297.71
ų
Cell a
6.7269
Å
Cell b
6.7308
Å
Cell c
6.7308
Å
α angle
96.93
°
β angle
96.76
°
γ angle
96.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr(TlBi3)2
Sr
1.00 · 11.1%
Tl
2.00 · 22.2%
Bi
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0384
eV/atom
Formation energy
-0.1739
eV/atom
Corrected total energy
-31.2725
eV
Raw total energy
-31.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
6.0764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_648_spg12

Decomposition

Tl2Bi Bi SrBi2

Computed at

2023-07-09 15:25:19.103460

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: agm005773760).

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 agm005773760
data_agm005773760
_cell_length_a     6.72687
_cell_length_b     6.73075
_cell_length_c     6.73075
_cell_angle_alpha  96.92641
_cell_angle_beta   96.76339
_cell_angle_gamma  96.76337
_cell_volume       297.71391
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.65901 0.65847 0.65847 1.00000
  Tl2 Tl 0.34099 0.34153 0.34153 1.00000
  Bi1 Bi 0.15929 0.49974 0.84075 1.00000
  Bi2 Bi 0.84071 0.15925 0.50026 1.00000
  Bi3 Bi 0.84071 0.50026 0.15925 1.00000
  Bi4 Bi 0.50000 0.15920 0.84080 1.00000
  Bi5 Bi 0.15929 0.84075 0.49974 1.00000
  Bi6 Bi 0.50000 0.84080 0.15920 1.00000
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