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Li3In3Hg5

Alexandria ALEX

Alex-ID: agm005684448 · Space group: P1 (#1)

Basic Information

Formula
Li3In3Hg5
Alex-ID
agm005684448
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
249.71
ų
Cell a
4.9392
Å
Cell b
7.7682
Å
Cell c
7.8158
Å
α angle
104.78
°
β angle
108.53
°
γ angle
107.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3In3Hg5
Li
3.00 · 27.3%
In
3.00 · 27.3%
Hg
5.00 · 45.5%

Energy & Stability

Energy above hull
0.0444
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-17.4150
eV
Raw total energy
-17.4150
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
2.7407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_77_spg44

Decomposition

Li5InHg6 Hg In

Computed at

2023-06-23 03:08:39.187054

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: agm005684448).

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 agm005684448
data_agm005684448
_cell_length_a     4.93924
_cell_length_b     7.76818
_cell_length_c     7.81578
_cell_angle_alpha  104.77670
_cell_angle_beta   108.52560
_cell_angle_gamma  107.61364
_cell_volume       249.71258
_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 0.66036 0.66854 0.02261 1.00000
  Li2 Li 0.01241 0.12243 0.25390 1.00000
  Li3 Li 0.73813 0.23734 0.60935 1.00000
  In1 In 0.08261 0.44827 0.08496 1.00000
  In2 In 0.98790 0.84802 0.46207 1.00000
  In3 In 0.06696 0.71001 0.80376 1.00000
  Hg1 Hg 0.63983 0.35790 0.28591 1.00000
  Hg2 Hg 0.34265 0.48839 0.56832 1.00000
  Hg3 Hg 0.34160 0.23839 0.81637 1.00000
  Hg4 Hg 0.71582 0.97263 0.83600 1.00000
  Hg5 Hg 0.41173 0.90808 0.25675 1.00000
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