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V(HCl3)2

Alexandria ALEX

Alex-ID: agm005685677 · Space group: C2/c (#15)

Basic Information

Formula
V(HCl3)2
Alex-ID
agm005685677
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
575.53
ų
Cell a
5.6168
Å
Cell b
10.7526
Å
Cell c
10.7526
Å
α angle
102.46
°
β angle
74.76
°
γ angle
74.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(HCl3)2
V
2.00 · 11.1%
H
4.00 · 22.2%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-1.2896
eV/atom
Corrected total energy
-69.4548
eV
Raw total energy
-69.4548
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0026
eV
DOS at Fermi level
13.7462
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C6_1185_spg15

Decomposition

VCl4 HCl

Computed at

2023-07-12 20:06:44.480465

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: agm005685677).

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 agm005685677
data_agm005685677
_cell_length_a     5.61684
_cell_length_b     10.75260
_cell_length_c     10.75260
_cell_angle_alpha  102.46244
_cell_angle_beta   74.75990
_cell_angle_gamma  74.75990
_cell_volume       575.53009
_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
  V1 V 0.25000 0.82227 0.17773 1.00000
  V2 V 0.75000 0.17773 0.82227 1.00000
  H1 H 0.28046 0.37234 0.33671 1.00000
  H2 H 0.21954 0.66329 0.62766 1.00000
  H3 H 0.71954 0.62766 0.66329 1.00000
  H4 H 0.78046 0.33671 0.37234 1.00000
  Cl1 Cl 0.59863 0.28807 0.42151 1.00000
  Cl2 Cl 0.90137 0.57849 0.71193 1.00000
  Cl3 Cl 0.40137 0.71193 0.57849 1.00000
  Cl4 Cl 0.09863 0.42151 0.28807 1.00000
  Cl5 Cl 0.07098 0.14779 0.64538 1.00000
  Cl6 Cl 0.42902 0.35462 0.85221 1.00000
  Cl7 Cl 0.92902 0.85221 0.35462 1.00000
  Cl8 Cl 0.57098 0.64538 0.14779 1.00000
  Cl9 Cl 0.87296 0.20313 0.99611 1.00000
  Cl10 Cl 0.62704 0.00389 0.79687 1.00000
  Cl11 Cl 0.12704 0.79687 0.00389 1.00000
  Cl12 Cl 0.37296 0.99611 0.20313 1.00000
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