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LiV5I12

Alexandria ALEX

Alex-ID: agm066426245 · Space group: C2/m (#12)

Basic Information

Formula
LiV5I12
Alex-ID
agm066426245
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.78
ų
Cell a
7.1099
Å
Cell b
7.1099
Å
Cell c
14.7154
Å
α angle
89.93
°
β angle
89.93
°
γ angle
120.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV5I12
Li
1.00 · 5.6%
V
5.00 · 27.8%
I
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5519
eV/atom
Corrected total energy
-76.0420
eV
Raw total energy
-76.0420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.9547
Total magnetisation
14.0000
μB

Additional Information

Prototype ID

AB5C12_107_spg5

Decomposition

LiV5I12

Computed at

2024-09-14 01:39:42.027857

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: agm066426245).

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 agm066426245
data_agm066426245
_cell_length_a     7.10989
_cell_length_b     7.10989
_cell_length_c     14.71541
_cell_angle_alpha  89.93149
_cell_angle_beta   89.93149
_cell_angle_gamma  120.06644
_cell_volume       643.77866
_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
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  V1 V 0.50000 0.50000 0.50000 1.00000
  V2 V 0.16666 0.83334 0.50000 1.00000
  V3 V 0.83334 0.16666 0.50000 1.00000
  V4 V 0.66675 0.33325 0.00000 1.00000
  V5 V 0.33325 0.66675 0.00000 1.00000
  I1 I 0.83400 0.83400 0.39354 1.00000
  I2 I 0.16600 0.16600 0.60646 1.00000
  I3 I 0.65050 0.65050 0.89108 1.00000
  I4 I 0.34950 0.34950 0.10892 1.00000
  I5 I 0.35060 0.00056 0.89099 1.00000
  I6 I 0.99944 0.64940 0.10901 1.00000
  I7 I 0.00056 0.35060 0.89099 1.00000
  I8 I 0.64940 0.99944 0.10901 1.00000
  I9 I 0.49938 0.83263 0.60631 1.00000
  I10 I 0.83263 0.49938 0.60631 1.00000
  I11 I 0.16737 0.50062 0.39369 1.00000
  I12 I 0.50062 0.16737 0.39369 1.00000
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