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Ca2VCl6

Alexandria ALEX

Alex-ID: agm005641349 · Space group: R-3 (#148)

Basic Information

Formula
Ca2VCl6
Alex-ID
agm005641349
Elements
3
Sites
9
Space group
R-3 (#148)
Crystal system
trigonal
Volume
252.21
ų
Cell a
6.9579
Å
Cell b
6.9579
Å
Cell c
7.2335
Å
α angle
61.25
°
β angle
61.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2VCl6
Ca
2.00 · 22.2%
V
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0433
eV/atom
Formation energy
-2.3302
eV/atom
Corrected total energy
-41.6179
eV
Raw total energy
-41.6179
eV

Electronic Structure

Indirect band gap
1.5028
eV
Direct band gap
1.5033
eV
DOS at Fermi level
-0.0003
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_470_spg148

Decomposition

V7Cl16 V CaCl2

Computed at

2023-07-06 17:29:27.737843

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: agm005641349).

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 agm005641349
data_agm005641349
_cell_length_a     6.95792
_cell_length_b     6.95792
_cell_length_c     7.23353
_cell_angle_alpha  61.25259
_cell_angle_beta   61.25259
_cell_angle_gamma  59.99999
_cell_volume       252.20954
_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
  Ca1 Ca 0.19181 0.19181 0.42457 1.00000
  Ca2 Ca 0.80819 0.80819 0.57543 1.00000
  V1 V 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.79293 0.08817 0.75186 1.00000
  Cl2 Cl 0.08817 0.36704 0.75186 1.00000
  Cl3 Cl 0.36704 0.79293 0.75186 1.00000
  Cl4 Cl 0.20707 0.91183 0.24814 1.00000
  Cl5 Cl 0.91183 0.63296 0.24814 1.00000
  Cl6 Cl 0.63296 0.20707 0.24814 1.00000
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