VSn2(ICl3)2
Alexandria ALEXAlex-ID: agm071010802 · Space group: P4_332 (#212)
Basic Information
Formula
VSn2(ICl3)2
Alex-ID
agm071010802
Elements
4
Sites
44
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,678.38
ų
Cell a
11.8840
Å
Cell b
11.8840
Å
Cell c
11.8840
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
VSn2(ICl3)2
V
4.00 · 9.1%
Sn
8.00 · 18.2%
I
8.00 · 18.2%
Cl
24.00 · 54.5%
Energy & Stability
Energy above hull
0.1360
eV/atom
Formation energy
-1.1310
eV/atom
Corrected total energy
-160.7566
eV
Raw total energy
-160.7565
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
52.8723
Total magnetisation
4.6668
μB
Additional Information
Prototype ID
AB2C2D6_1602_spg212
Decomposition
SnI4 SnCl2 VCl3
Computed at
2024-08-06 05:23:22.660876
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: agm071010802).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071010802
data_agm071010802
_cell_length_a 11.88401
_cell_length_b 11.88401
_cell_length_c 11.88401
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1678.37568
_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 0.62500 0.62500 0.62500 1.00000
V2 V 0.87500 0.37500 0.12500 1.00000
V3 V 0.37500 0.12500 0.87500 1.00000
V4 V 0.12500 0.87500 0.37500 1.00000
Sn1 Sn 0.04093 0.04093 0.04093 1.00000
Sn2 Sn 0.45907 0.95907 0.54093 1.00000
Sn3 Sn 0.95907 0.54093 0.45907 1.00000
Sn4 Sn 0.54093 0.45907 0.95907 1.00000
Sn5 Sn 0.29093 0.79093 0.70907 1.00000
Sn6 Sn 0.20907 0.20907 0.20907 1.00000
Sn7 Sn 0.79093 0.70907 0.29093 1.00000
Sn8 Sn 0.70907 0.29093 0.79093 1.00000
I1 I 0.90732 0.90732 0.90732 1.00000
I2 I 0.59268 0.09268 0.40732 1.00000
I3 I 0.09268 0.40732 0.59268 1.00000
I4 I 0.40732 0.59268 0.09268 1.00000
I5 I 0.15732 0.65732 0.84268 1.00000
I6 I 0.34268 0.34268 0.34268 1.00000
I7 I 0.65732 0.84268 0.15732 1.00000
I8 I 0.84268 0.15732 0.65732 1.00000
Cl1 Cl 0.62384 0.42694 0.62003 1.00000
Cl2 Cl 0.87616 0.57306 0.12003 1.00000
Cl3 Cl 0.37616 0.92694 0.87997 1.00000
Cl4 Cl 0.12384 0.07306 0.37997 1.00000
Cl5 Cl 0.62003 0.62384 0.42694 1.00000
Cl6 Cl 0.12003 0.87616 0.57306 1.00000
Cl7 Cl 0.87997 0.37616 0.92694 1.00000
Cl8 Cl 0.37997 0.12384 0.07306 1.00000
Cl9 Cl 0.42694 0.62003 0.62384 1.00000
Cl10 Cl 0.57306 0.12003 0.87616 1.00000
Cl11 Cl 0.92694 0.87997 0.37616 1.00000
Cl12 Cl 0.07306 0.37997 0.12384 1.00000
Cl13 Cl 0.67694 0.37384 0.12997 1.00000
Cl14 Cl 0.82306 0.62616 0.62997 1.00000
Cl15 Cl 0.17694 0.12616 0.87003 1.00000
Cl16 Cl 0.32306 0.87384 0.37003 1.00000
Cl17 Cl 0.87384 0.37003 0.32306 1.00000
Cl18 Cl 0.12616 0.87003 0.17694 1.00000
Cl19 Cl 0.62616 0.62997 0.82306 1.00000
Cl20 Cl 0.37384 0.12997 0.67694 1.00000
Cl21 Cl 0.87003 0.17694 0.12616 1.00000
Cl22 Cl 0.37003 0.32306 0.87384 1.00000
Cl23 Cl 0.12997 0.67694 0.37384 1.00000
Cl24 Cl 0.62997 0.82306 0.62616 1.00000
