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Na(Tl4Bi3)2

Alexandria ALEX

Alex-ID: agm005998828 · Space group: R-3 (#148)

Basic Information

Formula
Na(Tl4Bi3)2
Alex-ID
agm005998828
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
520.45
ų
Cell a
8.7783
Å
Cell b
8.7783
Å
Cell c
8.7783
Å
α angle
64.00
°
β angle
64.00
°
γ angle
64.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na(Tl4Bi3)2
Na
1.00 · 6.7%
Tl
8.00 · 53.3%
Bi
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
0.0276
eV/atom
Corrected total energy
-43.1207
eV
Raw total energy
-43.1207
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.3798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Tl2Bi Bi NaBi

Computed at

2023-08-31 09:01:08.254463

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: agm005998828).

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 agm005998828
data_agm005998828
_cell_length_a     8.77830
_cell_length_b     8.77830
_cell_length_c     8.77830
_cell_angle_alpha  63.99915
_cell_angle_beta   63.99914
_cell_angle_gamma  63.99915
_cell_volume       520.44606
_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
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.21341 0.55692 0.88399 1.00000
  Tl2 Tl 0.11601 0.78659 0.44308 1.00000
  Tl3 Tl 0.44308 0.11601 0.78659 1.00000
  Tl4 Tl 0.66829 0.66829 0.66829 1.00000
  Tl5 Tl 0.33171 0.33171 0.33171 1.00000
  Tl6 Tl 0.55692 0.88399 0.21341 1.00000
  Tl7 Tl 0.88399 0.21341 0.55692 1.00000
  Tl8 Tl 0.78659 0.44308 0.11601 1.00000
  Bi1 Bi 0.05926 0.39613 0.72046 1.00000
  Bi2 Bi 0.27954 0.94074 0.60387 1.00000
  Bi3 Bi 0.60387 0.27954 0.94074 1.00000
  Bi4 Bi 0.39613 0.72046 0.05926 1.00000
  Bi5 Bi 0.72046 0.05926 0.39613 1.00000
  Bi6 Bi 0.94074 0.60387 0.27954 1.00000
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