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K3BiCl7

Alexandria ALEX

Alex-ID: agm005960348 · Space group: Cm (#8)

Basic Information

Formula
K3BiCl7
Alex-ID
agm005960348
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
360.70
ų
Cell a
7.6906
Å
Cell b
7.6906
Å
Cell c
8.0984
Å
α angle
61.38
°
β angle
61.38
°
γ angle
86.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BiCl7
K
3.00 · 27.3%
Bi
1.00 · 9.1%
Cl
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-1.7579
eV/atom
Corrected total energy
-35.3011
eV
Raw total energy
-35.3011
eV

Electronic Structure

Indirect band gap
0.0283
eV
Direct band gap
0.0582
eV
DOS at Fermi level
3.1184
Total magnetisation
0.9268
μB

Additional Information

Prototype ID

AB3C7_10_spg8

Decomposition

KCl3 K3Bi2Cl9 K3BiCl6

Computed at

2023-08-11 19:52:14.442544

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: agm005960348).

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 agm005960348
data_agm005960348
_cell_length_a     7.69056
_cell_length_b     7.69056
_cell_length_c     8.09838
_cell_angle_alpha  61.38472
_cell_angle_beta   61.38472
_cell_angle_gamma  86.22647
_cell_volume       360.70401
_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 0.77982 0.23012 0.48473 1.00000
  K2 K 0.51088 0.51088 0.91823 1.00000
  K3 K 0.23012 0.77982 0.48473 1.00000
  Bi1 Bi 0.94602 0.94602 0.04862 1.00000
  Cl1 Cl 0.13904 0.13904 0.14492 1.00000
  Cl2 Cl 0.63135 0.14332 0.21273 1.00000
  Cl3 Cl 0.96099 0.33193 0.72525 1.00000
  Cl4 Cl 0.14332 0.63135 0.21273 1.00000
  Cl5 Cl 0.63178 0.63178 0.44190 1.00000
  Cl6 Cl 0.33193 0.96099 0.72525 1.00000
  Cl7 Cl 0.81975 0.81975 0.85091 1.00000
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