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K2NaBiCl6

Alexandria ALEX

Alex-ID: agm081574497 · Space group: R3 (#146)

Basic Information

Formula
K2NaBiCl6
Alex-ID
agm081574497
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
326.69
ų
Cell a
7.8331
Å
Cell b
7.8331
Å
Cell c
7.8331
Å
α angle
58.31
°
β angle
58.31
°
γ angle
58.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2NaBiCl6
K
2.00 · 20.0%
Na
1.00 · 10.0%
Bi
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.9174
eV/atom
Corrected total energy
-34.1017
eV
Raw total energy
-34.1017
eV

Electronic Structure

Indirect band gap
4.1822
eV
Direct band gap
4.1822
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1695_spg1

Decomposition

K2NaBiCl6

Computed at

2025-03-16 08:24:30

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: agm081574497).

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 agm081574497
data_agm081574497
_cell_length_a     7.83307
_cell_length_b     7.83307
_cell_length_c     7.83307
_cell_angle_alpha  58.31035
_cell_angle_beta   58.31035
_cell_angle_gamma  58.31035
_cell_volume       326.69488
_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
  K1 K 0.54556 0.54556 0.54556 1.00000
  K2 K 0.75193 0.75193 0.75193 1.00000
  Na1 Na 0.25488 0.25488 0.25488 1.00000
  Bi1 Bi 0.05328 0.05328 0.05328 1.00000
  Cl1 Cl 0.87319 0.41211 0.14982 1.00000
  Cl2 Cl 0.41211 0.14982 0.87319 1.00000
  Cl3 Cl 0.14982 0.87319 0.41211 1.00000
  Cl4 Cl 0.97361 0.30377 0.67050 1.00000
  Cl5 Cl 0.30377 0.67050 0.97361 1.00000
  Cl6 Cl 0.67050 0.97361 0.30377 1.00000
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