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LiVHg

Alexandria ALEX

Alex-ID: agm003096972 · Space group: P1 (#1)

Basic Information

Formula
LiVHg
Alex-ID
agm003096972
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
104.20
ų
Cell a
4.1410
Å
Cell b
4.8639
Å
Cell c
5.7680
Å
α angle
107.68
°
β angle
87.31
°
γ angle
109.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiVHg
V
2.00 · 33.3%
Hg
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4165
eV/atom
Formation energy
0.1932
eV/atom
Corrected total energy
-21.6275
eV
Raw total energy
-21.6275
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0844
eV
DOS at Fermi level
3.8193
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_604_spg12

Decomposition

V LiHg

Computed at

2020-07-02 00:35:10

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: agm003096972).

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 agm003096972
data_agm003096972
_cell_length_a     4.14101
_cell_length_b     4.86395
_cell_length_c     5.76804
_cell_angle_alpha  107.68417
_cell_angle_beta   87.31293
_cell_angle_gamma  109.42190
_cell_volume       104.19970
_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 0.34729 0.25583 0.66462 1.00000
  V2 V 0.60702 0.01910 0.46112 1.00000
  Hg1 Hg 0.33470 0.31625 0.18404 1.00000
  Hg2 Hg 0.98266 0.64768 0.58752 1.00000
  Li1 Li 0.98630 0.64944 0.07356 1.00000
  Li2 Li 0.65935 0.96613 0.91815 1.00000
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