Navigation

HEAS Data Platform · Materials Science Database

CsV2CuCl8

Alexandria ALEX

Alex-ID: agm004882791 · Space group: P-1 (#2)

Basic Information

Formula
CsV2CuCl8
Alex-ID
agm004882791
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
341.69
ų
Cell a
8.2869
Å
Cell b
6.5372
Å
Cell c
7.3948
Å
α angle
106.43
°
β angle
73.53
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsV2CuCl8
Cs
1.00 · 8.3%
V
2.00 · 16.7%
Cu
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0994
eV/atom
Formation energy
-1.5519
eV/atom
Corrected total energy
-51.9070
eV
Raw total energy
-51.9070
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
8.0982
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

ABC2D8_451_spg2

Decomposition

Cs3V2Cl9 Cu3Cl4 VCl3 Cu

Computed at

2022-12-21 01:14:20.096896

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: agm004882791).

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 agm004882791
data_agm004882791
_cell_length_a     8.28688
_cell_length_b     6.53724
_cell_length_c     7.39479
_cell_angle_alpha  106.42566
_cell_angle_beta   73.52623
_cell_angle_gamma  74.68633
_cell_volume       341.69126
_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 0.00000 0.00000 0.50000 1.00000
  V1 V 0.49920 0.53114 0.75773 1.00000
  V2 V 0.50080 0.46886 0.24227 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.22794 0.43144 0.32230 1.00000
  Cl2 Cl 0.44379 0.76657 0.11485 1.00000
  Cl3 Cl 0.83904 0.35363 0.09915 1.00000
  Cl4 Cl 0.77206 0.56856 0.67770 1.00000
  Cl5 Cl 0.55621 0.23343 0.88515 1.00000
  Cl6 Cl 0.16096 0.64637 0.90085 1.00000
  Cl7 Cl 0.43421 0.76796 0.55861 1.00000
  Cl8 Cl 0.56579 0.23204 0.44139 1.00000
Get direct link