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LiVHgCl6

Alexandria ALEX

Alex-ID: agm005099747 · Space group: P312 (#149)

Basic Information

Formula
LiVHgCl6
Alex-ID
agm005099747
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
203.77
ų
Cell a
6.3436
Å
Cell b
6.3435
Å
Cell c
5.8472
Å
α angle
90.01
°
β angle
90.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVHgCl6
Li
1.00 · 11.1%
V
1.00 · 11.1%
Hg
1.00 · 11.1%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0779
eV/atom
Formation energy
-1.4757
eV/atom
Corrected total energy
-32.1981
eV
Raw total energy
-32.1981
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
7.2081
Total magnetisation
2.0019
μB

Additional Information

Prototype ID

ABCD6_14_spg149

Decomposition

VCl4 LiCl HgCl

Computed at

2022-12-16 16:49:40.064268

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: agm005099747).

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 agm005099747
data_agm005099747
_cell_length_a     6.34356
_cell_length_b     6.34346
_cell_length_c     5.84724
_cell_angle_alpha  90.00748
_cell_angle_beta   89.99855
_cell_angle_gamma  60.00052
_cell_volume       203.77139
_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 0.66660 0.66666 0.50005 1.00000
  V1 V 0.33334 0.33334 0.49998 1.00000
  Hg1 Hg 0.99998 0.00001 0.00010 1.00000
  Cl1 Cl 0.01669 0.35105 0.26662 1.00000
  Cl2 Cl 0.35093 0.01677 0.73331 1.00000
  Cl3 Cl 0.63223 0.35102 0.73332 1.00000
  Cl4 Cl 0.01667 0.63235 0.73332 1.00000
  Cl5 Cl 0.35108 0.63217 0.26661 1.00000
  Cl6 Cl 0.63223 0.01666 0.26660 1.00000
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