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VCl3O4

Alexandria ALEX

Alex-ID: agm005223173 · Space group: C2/m (#12)

Basic Information

Formula
VCl3O4
Alex-ID
agm005223173
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
316.23
ų
Cell a
7.7659
Å
Cell b
7.7659
Å
Cell c
9.8086
Å
α angle
59.56
°
β angle
59.56
°
γ angle
39.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VCl3O4
V
2.00 · 12.5%
Cl
6.00 · 37.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.5653
eV/atom
Formation energy
-0.7824
eV/atom
Corrected total energy
-77.9449
eV
Raw total energy
-68.9625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0103
eV
DOS at Fermi level
12.6466
Total magnetisation
4.0088
μB

Additional Information

Prototype ID

AB3C4_240_spg12

Decomposition

V2O5 Cl2O

Computed at

2023-05-07 10:49:00.988435

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: agm005223173).

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 agm005223173
data_agm005223173
_cell_length_a     7.76590
_cell_length_b     7.76590
_cell_length_c     9.80855
_cell_angle_alpha  59.56396
_cell_angle_beta   59.56396
_cell_angle_gamma  39.35913
_cell_volume       316.22712
_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 0.00000 0.00000 0.00000 1.00000
  V2 V 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.17948 0.17948 0.77288 1.00000
  Cl2 Cl 0.82052 0.82052 0.22712 1.00000
  Cl3 Cl 0.14448 0.14448 0.24834 1.00000
  Cl4 Cl 0.85552 0.85552 0.75166 1.00000
  Cl5 Cl 0.47137 0.47137 0.32472 1.00000
  Cl6 Cl 0.52863 0.52863 0.67528 1.00000
  O1 O 0.71473 0.21134 0.90725 1.00000
  O2 O 0.21134 0.71473 0.90725 1.00000
  O3 O 0.28527 0.78866 0.09275 1.00000
  O4 O 0.78866 0.28527 0.09275 1.00000
  O5 O 0.66598 0.18945 0.44986 1.00000
  O6 O 0.18945 0.66598 0.44986 1.00000
  O7 O 0.33402 0.81055 0.55014 1.00000
  O8 O 0.81055 0.33402 0.55014 1.00000
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