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NaTl2BiCl6

Alexandria ALEX

Alex-ID: agm077761306 · Space group: R3 (#146)

Basic Information

Formula
NaTl2BiCl6
Alex-ID
agm077761306
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
342.56
ų
Cell a
7.8986
Å
Cell b
7.8986
Å
Cell c
7.8986
Å
α angle
59.26
°
β angle
59.26
°
γ angle
59.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaTl2BiCl6
Na
1.00 · 10.0%
Tl
2.00 · 20.0%
Bi
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-1.5307
eV/atom
Corrected total energy
-32.7629
eV
Raw total energy
-32.7629
eV

Electronic Structure

Indirect band gap
3.1381
eV
Direct band gap
3.1385
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_2243_spg1

Decomposition

Na2TlBiCl6 Tl3BiCl6

Computed at

2025-02-27 21:16:33

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: agm077761306).

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 agm077761306
data_agm077761306
_cell_length_a     7.89865
_cell_length_b     7.89865
_cell_length_c     7.89865
_cell_angle_alpha  59.25810
_cell_angle_beta   59.25810
_cell_angle_gamma  59.25810
_cell_volume       342.56455
_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 0.03315 0.03315 0.03315 1.00000
  Tl1 Tl 0.44154 0.44154 0.44154 1.00000
  Tl2 Tl 0.71936 0.71936 0.71936 1.00000
  Bi1 Bi 0.23045 0.23045 0.23045 1.00000
  Cl1 Cl 0.03739 0.29610 0.60827 1.00000
  Cl2 Cl 0.29610 0.60827 0.03739 1.00000
  Cl3 Cl 0.60827 0.03739 0.29610 1.00000
  Cl4 Cl 0.10068 0.89463 0.43050 1.00000
  Cl5 Cl 0.89463 0.43050 0.10068 1.00000
  Cl6 Cl 0.43050 0.10068 0.89463 1.00000
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