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CsVBiCl6

Alexandria ALEX

Alex-ID: agm005100382 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
CsVBiCl6
Alex-ID
agm005100382
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
319.09
ų
Cell a
6.8938
Å
Cell b
6.8938
Å
Cell c
7.7528
Å
α angle
90.00
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsVBiCl6
Cs
1.00 · 11.1%
V
1.00 · 11.1%
Bi
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0336
eV/atom
Formation energy
-1.6939
eV/atom
Corrected total energy
-36.6245
eV
Raw total energy
-36.6245
eV

Electronic Structure

Indirect band gap
1.0074
eV
Direct band gap
1.0250
eV
DOS at Fermi level
-0.0652
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

CsV4Cl11 Cs3Bi2Cl9 Bi BiCl3

Computed at

2022-08-14 10:54:38.803191

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: agm005100382).

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 agm005100382
data_agm005100382
_cell_length_a     6.89382
_cell_length_b     6.89383
_cell_length_c     7.75284
_cell_angle_alpha  90.00084
_cell_angle_beta   89.99972
_cell_angle_gamma  59.99872
_cell_volume       319.08509
_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
  Cs1 Cs 0.99998 0.00001 0.99999 1.00000
  V1 V 0.66664 0.66667 0.49996 1.00000
  Bi1 Bi 0.33331 0.33334 0.50002 1.00000
  Cl1 Cl 0.97301 0.38732 0.31055 1.00000
  Cl2 Cl 0.38729 0.97304 0.68944 1.00000
  Cl3 Cl 0.63962 0.38734 0.68944 1.00000
  Cl4 Cl 0.97299 0.63966 0.68944 1.00000
  Cl5 Cl 0.38731 0.63965 0.31054 1.00000
  Cl6 Cl 0.63963 0.97302 0.31054 1.00000
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