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V(SnI3)2

Alexandria ALEX

Alex-ID: agm005756296 · Space group: C2/m (#12)

Basic Information

Formula
V(SnI3)2
Alex-ID
agm005756296
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.13
ų
Cell a
4.3508
Å
Cell b
8.8490
Å
Cell c
10.7573
Å
α angle
106.32
°
β angle
89.93
°
γ angle
104.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(SnI3)2
V
1.00 · 11.1%
Sn
2.00 · 22.2%
I
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0182
eV/atom
Formation energy
-0.4723
eV/atom
Corrected total energy
-30.6754
eV
Raw total energy
-30.6754
eV

Electronic Structure

Indirect band gap
0.9565
eV
Direct band gap
1.0322
eV
DOS at Fermi level
-0.0181
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

SnI2 VI2

Computed at

2023-07-10 14:16:46.523132

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: agm005756296).

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 agm005756296
data_agm005756296
_cell_length_a     4.35075
_cell_length_b     8.84902
_cell_length_c     10.75734
_cell_angle_alpha  106.31632
_cell_angle_beta   89.92576
_cell_angle_gamma  104.30101
_cell_volume       384.12503
_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 0.00001 0.00000 0.50001 1.00000
  Sn1 Sn 0.66245 0.32526 0.83230 1.00000
  Sn2 Sn 0.33746 0.67477 0.16771 1.00000
  I1 I 0.30065 0.60121 0.84823 1.00000
  I2 I 0.69935 0.39881 0.15176 1.00000
  I3 I 0.98161 0.96130 0.22774 1.00000
  I4 I 0.61606 0.23114 0.52715 1.00000
  I5 I 0.01840 0.03871 0.77225 1.00000
  I6 I 0.38394 0.76886 0.47285 1.00000
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