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LiCdHgH4

Alexandria ALEX

Alex-ID: agm099418093 · Space group: Imma (#74)

Basic Information

Formula
LiCdHgH4
Alex-ID
agm099418093
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
170.33
ų
Cell a
6.1665
Å
Cell b
6.1665
Å
Cell c
5.9178
Å
α angle
61.14
°
β angle
118.86
°
γ angle
110.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCdHgH4
Li
2.00 · 14.3%
Cd
2.00 · 14.3%
Hg
2.00 · 14.3%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3033
eV/atom
Formation energy
0.1274
eV/atom
Corrected total energy
-30.5315
eV
Raw total energy
-30.5315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
1.5669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

LiH Hg Cd HgH4

Computed at

2025-06-11 18:02:24

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: agm099418093).

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 agm099418093
data_agm099418093
_cell_length_a     6.16647
_cell_length_b     6.16647
_cell_length_c     5.91776
_cell_angle_alpha  61.14187
_cell_angle_beta   118.85813
_cell_angle_gamma  110.91604
_cell_volume       170.33477
_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 0.50000 0.00000 1.00000
  Li2 Li 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.57934 0.42066 0.32821 1.00000
  Hg2 Hg 0.42066 0.57934 0.67179 1.00000
  H1 H 0.23543 0.76457 0.74454 1.00000
  H2 H 0.76457 0.23543 0.25546 1.00000
  H3 H 0.23652 0.76348 0.23152 1.00000
  H4 H 0.76348 0.23652 0.76848 1.00000
  H5 H 0.23172 0.22700 0.25201 1.00000
  H6 H 0.76828 0.77300 0.74799 1.00000
  H7 H 0.77300 0.76828 0.25201 1.00000
  H8 H 0.22700 0.23172 0.74799 1.00000
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