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V(InI2)3

Alexandria ALEX

Alex-ID: agm005993637 · Space group: P2_1/c (#14)

Basic Information

Formula
V(InI2)3
Alex-ID
agm005993637
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
783.40
ų
Cell a
7.8073
Å
Cell b
8.8056
Å
Cell c
11.4451
Å
α angle
90.00
°
β angle
84.66
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V(InI2)3
V
2.00 · 10.0%
In
6.00 · 30.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0390
eV/atom
Formation energy
-0.4251
eV/atom
Corrected total energy
-61.9588
eV
Raw total energy
-61.9588
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.1541
Total magnetisation
3.9836
μB

Additional Information

Prototype ID

AB3C6_272_spg14

Decomposition

InI2 V3InI8 InI

Computed at

2023-09-23 05:01:22

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: agm005993637).

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 agm005993637
data_agm005993637
_cell_length_a     7.80725
_cell_length_b     8.80557
_cell_length_c     11.44509
_cell_angle_alpha  90.00000
_cell_angle_beta   84.65541
_cell_angle_gamma  90.00000
_cell_volume       783.39870
_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 0.50000 0.50000 0.50000 1.00000
  V2 V 0.00000 0.00000 0.00000 1.00000
  In1 In 0.54047 0.90212 0.77323 1.00000
  In2 In 0.50000 0.50000 0.00000 1.00000
  In3 In 0.45953 0.09788 0.22677 1.00000
  In4 In 0.04047 0.59788 0.27323 1.00000
  In5 In 0.00000 0.00000 0.50000 1.00000
  In6 In 0.95953 0.40212 0.72677 1.00000
  I1 I 0.70589 0.16171 0.95582 1.00000
  I2 I 0.64952 0.22992 0.57567 1.00000
  I3 I 0.64238 0.44225 0.27256 1.00000
  I4 I 0.35762 0.55775 0.72744 1.00000
  I5 I 0.35048 0.77008 0.42433 1.00000
  I6 I 0.29411 0.83829 0.04418 1.00000
  I7 I 0.20589 0.33829 0.45582 1.00000
  I8 I 0.14952 0.27008 0.07567 1.00000
  I9 I 0.14238 0.05775 0.77256 1.00000
  I10 I 0.85762 0.94225 0.22744 1.00000
  I11 I 0.85048 0.72992 0.92433 1.00000
  I12 I 0.79411 0.66171 0.54418 1.00000
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