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V(I3Cl4)2

Alexandria ALEX

Alex-ID: agm072501736 · Space group: P1 (#1)

Basic Information

Formula
V(I3Cl4)2
Alex-ID
agm072501736
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
687.03
ų
Cell a
5.2816
Å
Cell b
8.9398
Å
Cell c
16.7488
Å
α angle
98.85
°
β angle
61.87
°
γ angle
98.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(I3Cl4)2
V
1.00 · 6.7%
I
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.7334
eV/atom
Corrected total energy
-39.4518
eV
Raw total energy
-39.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
10.8640
Total magnetisation
0.6870
μB

Additional Information

Prototype ID

AB6C8_1285_spg1

Decomposition

ICl VCl4 I

Computed at

2024-10-11 07:45:17.405935

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: agm072501736).

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 agm072501736
data_agm072501736
_cell_length_a     5.28159
_cell_length_b     8.93979
_cell_length_c     16.74877
_cell_angle_alpha  98.85139
_cell_angle_beta   61.87088
_cell_angle_gamma  98.05572
_cell_volume       687.02846
_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 0.81203 0.00111 0.99894 1.00000
  I1 I 0.80266 0.34056 0.62127 1.00000
  I2 I 0.44729 0.99059 0.39732 1.00000
  I3 I 0.19073 0.57268 0.23917 1.00000
  I4 I 0.38587 0.65921 0.38006 1.00000
  I5 I 0.73806 0.00904 0.60410 1.00000
  I6 I 0.99967 0.42564 0.76188 1.00000
  Cl1 Cl 0.56694 0.19258 0.04043 1.00000
  Cl2 Cl 0.86214 0.94982 0.11035 1.00000
  Cl3 Cl 0.03836 0.49863 0.11915 1.00000
  Cl4 Cl 0.69032 0.72722 0.58125 1.00000
  Cl5 Cl 0.59788 0.81048 0.95766 1.00000
  Cl6 Cl 0.15523 0.49792 0.88127 1.00000
  Cl7 Cl 0.49368 0.27258 0.41989 1.00000
  Cl8 Cl 0.21915 0.05195 0.88724 1.00000
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