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Cs2VCl5O4

Alexandria ALEX

Alex-ID: agm005237236 · Space group: C2/m (#12)

Basic Information

Formula
Cs2VCl5O4
Alex-ID
agm005237236
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
323.44
ų
Cell a
9.0161
Å
Cell b
9.0161
Å
Cell c
6.8732
Å
α angle
74.50
°
β angle
74.50
°
γ angle
37.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2VCl5O4
Cs
2.00 · 16.7%
V
1.00 · 8.3%
Cl
5.00 · 41.7%
O
4.00 · 33.3%

Energy & Stability

Energy above hull
0.6545
eV/atom
Formation energy
-1.0431
eV/atom
Corrected total energy
-49.4506
eV
Raw total energy
-44.9594
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
8.3241
Total magnetisation
6.0803
μB

Additional Information

Prototype ID

AB2C4D5_21_spg12

Decomposition

CsV3O8 CsCl3 CsClO4 V2O5

Computed at

2023-05-05 07:25:27.745615

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: agm005237236).

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 agm005237236
data_agm005237236
_cell_length_a     9.01607
_cell_length_b     9.01607
_cell_length_c     6.87318
_cell_angle_alpha  74.50092
_cell_angle_beta   74.50092
_cell_angle_gamma  37.11086
_cell_volume       323.43743
_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 0.70196 0.70196 0.28751 1.00000
  Cs2 Cs 0.29804 0.29804 0.71249 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.88635 0.88635 0.86892 1.00000
  Cl2 Cl 0.11365 0.11365 0.13108 1.00000
  Cl3 Cl 0.66671 0.66671 0.80628 1.00000
  Cl4 Cl 0.33329 0.33329 0.19372 1.00000
  Cl5 Cl 0.50000 0.50000 0.50000 1.00000
  O1 O 0.16280 0.74064 0.20105 1.00000
  O2 O 0.74064 0.16280 0.20105 1.00000
  O3 O 0.83720 0.25936 0.79895 1.00000
  O4 O 0.25936 0.83720 0.79895 1.00000
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