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BaNaBiCl6

Alexandria ALEX

Alex-ID: agm064513627 · Space group: P-31c (#163)

Basic Information

Formula
BaNaBiCl6
Alex-ID
agm064513627
Elements
4
Sites
18
Space group
P-31c (#163)
Crystal system
trigonal
Volume
598.31
ų
Cell a
7.1825
Å
Cell b
7.1825
Å
Cell c
13.3922
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaNaBiCl6
Ba
2.00 · 11.1%
Na
2.00 · 11.1%
Bi
2.00 · 11.1%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
-2.0832
eV/atom
Corrected total energy
-66.7889
eV
Raw total energy
-66.7889
eV

Electronic Structure

Indirect band gap
4.1418
eV
Direct band gap
4.1916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_32_spg182

Decomposition

NaBiCl4 BaCl2

Computed at

2025-02-07 10:04:01

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: agm064513627).

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 agm064513627
data_agm064513627
_cell_length_a     7.18247
_cell_length_b     7.18247
_cell_length_c     13.39217
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       598.31480
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.66667 0.33333 0.25000 1.00000
  Na2 Na 0.33333 0.66667 0.75000 1.00000
  Bi1 Bi 0.33333 0.66667 0.25000 1.00000
  Bi2 Bi 0.66667 0.33333 0.75000 1.00000
  Cl1 Cl 0.63896 0.64948 0.13426 1.00000
  Cl2 Cl 0.01052 0.36104 0.13426 1.00000
  Cl3 Cl 0.36104 0.01052 0.63426 1.00000
  Cl4 Cl 0.98948 0.63896 0.86574 1.00000
  Cl5 Cl 0.35052 0.36104 0.36574 1.00000
  Cl6 Cl 0.01052 0.64948 0.36574 1.00000
  Cl7 Cl 0.64948 0.01052 0.86574 1.00000
  Cl8 Cl 0.63896 0.98948 0.36574 1.00000
  Cl9 Cl 0.98948 0.35052 0.63426 1.00000
  Cl10 Cl 0.35052 0.98948 0.13426 1.00000
  Cl11 Cl 0.64948 0.63896 0.63426 1.00000
  Cl12 Cl 0.36104 0.35052 0.86574 1.00000
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