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Li3In3Hg8

Alexandria ALEX

Alex-ID: agm005695563 · Space group: C2/m (#12)

Basic Information

Formula
Li3In3Hg8
Alex-ID
agm005695563
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
360.32
ų
Cell a
6.6350
Å
Cell b
7.9273
Å
Cell c
7.9393
Å
α angle
61.32
°
β angle
98.97
°
γ angle
98.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3In3Hg8
Li
3.00 · 21.4%
In
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1296
eV/atom
Formation energy
-0.0167
eV/atom
Corrected total energy
-17.1722
eV
Raw total energy
-17.1722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0327
eV
DOS at Fermi level
4.8403
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_61_spg12

Decomposition

Li5InHg6 Hg In

Computed at

2023-07-01 00:36:06.496041

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: agm005695563).

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 agm005695563
data_agm005695563
_cell_length_a     6.63505
_cell_length_b     7.92731
_cell_length_c     7.93933
_cell_angle_alpha  61.31748
_cell_angle_beta   98.96583
_cell_angle_gamma  98.92484
_cell_volume       360.31697
_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 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00161 0.68534 0.31400 1.00000
  Li3 Li 0.99839 0.31466 0.68600 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.97412 0.11199 0.11266 1.00000
  In3 In 0.02588 0.88801 0.88734 1.00000
  Hg1 Hg 0.63318 0.08495 0.64038 1.00000
  Hg2 Hg 0.36682 0.91505 0.35962 1.00000
  Hg3 Hg 0.63489 0.64011 0.08684 1.00000
  Hg4 Hg 0.36511 0.35989 0.91316 1.00000
  Hg5 Hg 0.81862 0.85129 0.48904 1.00000
  Hg6 Hg 0.18138 0.14871 0.51096 1.00000
  Hg7 Hg 0.81641 0.48816 0.85372 1.00000
  Hg8 Hg 0.18359 0.51184 0.14628 1.00000
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