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LiHgH3

Alexandria ALEX

Alex-ID: agm071237289 · Space group: P4_332 (#212)

Basic Information

Formula
LiHgH3
Alex-ID
agm071237289
Elements
3
Sites
20
Space group
P4_332 (#212)
Crystal system
cubic
Volume
334.40
ų
Cell a
6.9410
Å
Cell b
6.9410
Å
Cell c
6.9410
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiHgH3
Li
4.00 · 20.0%
Hg
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.5161
eV/atom
Formation energy
0.2879
eV/atom
Corrected total energy
-42.2180
eV
Raw total energy
-42.2180
eV

Electronic Structure

Indirect band gap
0.9811
eV
Direct band gap
0.9811
eV
DOS at Fermi level
-0.0273
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4797_spg198

Decomposition

HgH4 Hg LiH

Computed at

2024-08-07 19:24:37.203463

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: agm071237289).

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 agm071237289
data_agm071237289
_cell_length_a     6.94101
_cell_length_b     6.94101
_cell_length_c     6.94101
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       334.40186
_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 0.62500 0.62500 0.62500 1.00000
  Li2 Li 0.87500 0.37500 0.12500 1.00000
  Li3 Li 0.37500 0.12500 0.87500 1.00000
  Li4 Li 0.12500 0.87500 0.37500 1.00000
  Hg1 Hg 0.12500 0.12500 0.12500 1.00000
  Hg2 Hg 0.37500 0.87500 0.62500 1.00000
  Hg3 Hg 0.87500 0.62500 0.37500 1.00000
  Hg4 Hg 0.62500 0.37500 0.87500 1.00000
  H1 H 0.12500 0.70644 0.54356 1.00000
  H2 H 0.37500 0.29356 0.04356 1.00000
  H3 H 0.87500 0.20644 0.95644 1.00000
  H4 H 0.62500 0.79356 0.45644 1.00000
  H5 H 0.54356 0.12500 0.70644 1.00000
  H6 H 0.04356 0.37500 0.29356 1.00000
  H7 H 0.95644 0.87500 0.20644 1.00000
  H8 H 0.45644 0.62500 0.79356 1.00000
  H9 H 0.70644 0.54356 0.12500 1.00000
  H10 H 0.29356 0.04356 0.37500 1.00000
  H11 H 0.20644 0.95644 0.87500 1.00000
  H12 H 0.79356 0.45644 0.62500 1.00000
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