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Cs3VCl7

Alexandria ALEX

Alex-ID: agm005960202 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cs3VCl7
Alex-ID
agm005960202
Elements
3
Sites
22
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
754.49
ų
Cell a
7.2830
Å
Cell b
10.1782
Å
Cell c
10.1782
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3VCl7
Cs
6.00 · 27.3%
V
2.00 · 9.1%
Cl
14.00 · 63.6%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
-2.0088
eV/atom
Corrected total energy
-85.1223
eV
Raw total energy
-85.1223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0083
eV
DOS at Fermi level
16.6291
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB3C7_16_spg127

Decomposition

Cs2VCl6 CsCl

Computed at

2023-08-11 20:38:13.276895

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: agm005960202).

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 agm005960202
data_agm005960202
_cell_length_a     7.28304
_cell_length_b     10.17816
_cell_length_c     10.17816
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       754.48617
_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 0.50000 0.18051 0.68051 1.00000
  Cs2 Cs 0.50000 0.68051 0.81949 1.00000
  Cs3 Cs 0.50000 0.31949 0.18051 1.00000
  Cs4 Cs 0.50000 0.81949 0.31949 1.00000
  Cs5 Cs 0.00000 0.50000 0.50000 1.00000
  Cs6 Cs 0.00000 0.00000 0.00000 1.00000
  V1 V 0.00000 0.00000 0.50000 1.00000
  V2 V 0.00000 0.50000 0.00000 1.00000
  Cl1 Cl 0.77339 0.38622 0.88622 1.00000
  Cl2 Cl 0.77339 0.61378 0.11378 1.00000
  Cl3 Cl 0.77339 0.11378 0.38622 1.00000
  Cl4 Cl 0.77339 0.88622 0.61378 1.00000
  Cl5 Cl 0.22661 0.38622 0.88622 1.00000
  Cl6 Cl 0.22661 0.88622 0.61378 1.00000
  Cl7 Cl 0.22661 0.11378 0.38622 1.00000
  Cl8 Cl 0.22661 0.61378 0.11378 1.00000
  Cl9 Cl 0.50000 0.00000 0.00000 1.00000
  Cl10 Cl 0.50000 0.50000 0.50000 1.00000
  Cl11 Cl 0.00000 0.83795 0.33795 1.00000
  Cl12 Cl 0.00000 0.33795 0.16205 1.00000
  Cl13 Cl 0.00000 0.66205 0.83795 1.00000
  Cl14 Cl 0.00000 0.16205 0.66205 1.00000
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