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LiV2HgO6

Alexandria ALEX

Alex-ID: agm004976451 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
LiV2HgO6
Alex-ID
agm004976451
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
313.89
ų
Cell a
5.7983
Å
Cell b
7.6041
Å
Cell c
7.6041
Å
α angle
86.96
°
β angle
75.38
°
γ angle
75.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiV2HgO6
Li
2.00 · 10.0%
V
4.00 · 20.0%
Hg
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-2.0299
eV/atom
Corrected total energy
-141.1201
eV
Raw total energy
-125.9647
eV

Electronic Structure

Indirect band gap
0.0252
eV
Direct band gap
0.1319
eV
DOS at Fermi level
2.2570
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_13_spg15

Decomposition

VHgO3 LiVO3

Computed at

2022-07-26 22:31:02.530296

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: agm004976451).

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 agm004976451
data_agm004976451
_cell_length_a     5.79827
_cell_length_b     7.60410
_cell_length_c     7.60410
_cell_angle_alpha  86.96191
_cell_angle_beta   75.38065
_cell_angle_gamma  75.38065
_cell_volume       313.89113
_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 0.25000 0.22287 0.77713 1.00000
  Li2 Li 0.75000 0.77713 0.22287 1.00000
  V1 V 0.30223 0.78068 0.59365 1.00000
  V2 V 0.19777 0.40635 0.21932 1.00000
  V3 V 0.69777 0.21932 0.40635 1.00000
  V4 V 0.80223 0.59365 0.78068 1.00000
  Hg1 Hg 0.25000 0.91893 0.08107 1.00000
  Hg2 Hg 0.75000 0.08107 0.91893 1.00000
  O1 O 0.20315 0.97848 0.71577 1.00000
  O2 O 0.29685 0.28423 0.02152 1.00000
  O3 O 0.79685 0.02152 0.28423 1.00000
  O4 O 0.70315 0.71577 0.97848 1.00000
  O5 O 0.40369 0.82064 0.37114 1.00000
  O6 O 0.09631 0.62886 0.17936 1.00000
  O7 O 0.59631 0.17936 0.62886 1.00000
  O8 O 0.90369 0.37114 0.82064 1.00000
  O9 O 0.04898 0.67273 0.63137 1.00000
  O10 O 0.45102 0.36863 0.32727 1.00000
  O11 O 0.95102 0.32727 0.36863 1.00000
  O12 O 0.54898 0.63137 0.67273 1.00000
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