Navigation

HEAS Data Platform · Materials Science Database

LiIn4Hg

Alexandria ALEX

Alex-ID: agm005753035 · Space group: C2/c (#15)

Basic Information

Formula
LiIn4Hg
Alex-ID
agm005753035
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
298.27
ų
Cell a
5.5861
Å
Cell b
6.1864
Å
Cell c
9.2041
Å
α angle
70.36
°
β angle
91.80
°
γ angle
95.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn4Hg
Li
2.00 · 16.7%
In
8.00 · 66.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0675
eV/atom
Formation energy
-0.0446
eV/atom
Corrected total energy
-27.2423
eV
Raw total energy
-27.2423
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0349
eV
DOS at Fermi level
4.3796
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_1230_spg15

Decomposition

Li4InHg3 Li5InHg6 In

Computed at

2023-07-29 01:56:34.717277

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: agm005753035).

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 agm005753035
data_agm005753035
_cell_length_a     5.58613
_cell_length_b     6.18638
_cell_length_c     9.20408
_cell_angle_alpha  70.36256
_cell_angle_beta   91.79634
_cell_angle_gamma  95.35208
_cell_volume       298.26803
_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 0.79511 0.90979 1.00000
  Li2 Li 0.75000 0.20489 0.09021 1.00000
  In1 In 0.76785 0.29535 0.40717 1.00000
  In2 In 0.76748 0.11637 0.77360 1.00000
  In3 In 0.26785 0.20252 0.59283 1.00000
  In4 In 0.26748 0.38997 0.22640 1.00000
  In5 In 0.23215 0.70465 0.59283 1.00000
  In6 In 0.73215 0.79748 0.40717 1.00000
  In7 In 0.23252 0.88363 0.22640 1.00000
  In8 In 0.73252 0.61003 0.77360 1.00000
  Hg1 Hg 0.25000 0.29209 0.91582 1.00000
  Hg2 Hg 0.75000 0.70791 0.08418 1.00000
Get direct link