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Na2CuBiCl6

Alexandria ALEX

Alex-ID: agm005508073 · Space group: Fm-3m (#225)

Basic Information

Formula
Na2CuBiCl6
Alex-ID
agm005508073
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
278.95
ų
Cell a
7.3341
Å
Cell b
7.3341
Å
Cell c
7.3341
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2CuBiCl6
Na
2.00 · 20.0%
Cu
1.00 · 10.0%
Bi
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1706
eV/atom
Formation energy
-1.3985
eV/atom
Corrected total energy
-32.1867
eV
Raw total energy
-32.1867
eV

Electronic Structure

Indirect band gap
1.1462
eV
Direct band gap
1.8541
eV
DOS at Fermi level
-0.0070
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Cu3Cl4 NaBiCl4 Na3BiCl6 Cu

Computed at

2023-03-20 11:16:57.860628

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: agm005508073).

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 agm005508073
data_agm005508073
_cell_length_a     7.33411
_cell_length_b     7.33411
_cell_length_c     7.33411
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       278.95046
_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 0.75000 0.75000 0.75000 1.00000
  Na2 Na 0.25000 0.25000 0.25000 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26138 0.73862 0.26138 1.00000
  Cl2 Cl 0.73862 0.26138 0.26138 1.00000
  Cl3 Cl 0.73862 0.26138 0.73862 1.00000
  Cl4 Cl 0.26138 0.26138 0.73862 1.00000
  Cl5 Cl 0.73862 0.73862 0.26138 1.00000
  Cl6 Cl 0.26138 0.73862 0.73862 1.00000
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