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Li(In3Hg)2

Alexandria ALEX

Alex-ID: agm005651213 · Space group: C2/c (#15)

Basic Information

Formula
Li(In3Hg)2
Alex-ID
agm005651213
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
460.11
ų
Cell a
8.1456
Å
Cell b
8.1218
Å
Cell c
8.1456
Å
α angle
67.75
°
β angle
85.71
°
γ angle
67.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(In3Hg)2
Li
2.00 · 11.1%
In
12.00 · 66.7%
Hg
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0668
eV/atom
Formation energy
-0.0090
eV/atom
Corrected total energy
-38.6694
eV
Raw total energy
-38.6694
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_654_spg15

Decomposition

Li5InHg6 Hg In

Computed at

2023-07-08 14:48:11.343820

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: agm005651213).

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 agm005651213
data_agm005651213
_cell_length_a     8.14555
_cell_length_b     8.12177
_cell_length_c     8.14555
_cell_angle_alpha  67.74574
_cell_angle_beta   85.70698
_cell_angle_gamma  67.74573
_cell_volume       460.10854
_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 0.82594 0.75000 0.17406 1.00000
  Li2 Li 0.17406 0.25000 0.82594 1.00000
  In1 In 0.40579 0.52359 0.67118 1.00000
  In2 In 0.32882 0.97641 0.59421 1.00000
  In3 In 0.59421 0.47641 0.32882 1.00000
  In4 In 0.67118 0.02359 0.40579 1.00000
  In5 In 0.91467 0.13570 0.62234 1.00000
  In6 In 0.37766 0.36430 0.08533 1.00000
  In7 In 0.08533 0.86430 0.37766 1.00000
  In8 In 0.62234 0.63570 0.91467 1.00000
  In9 In 0.19056 0.82383 0.00350 1.00000
  In10 In 0.99650 0.67617 0.80944 1.00000
  In11 In 0.80944 0.17617 0.99650 1.00000
  In12 In 0.00350 0.32383 0.19056 1.00000
  Hg1 Hg 0.42739 0.93336 0.19263 1.00000
  Hg2 Hg 0.80737 0.56664 0.57261 1.00000
  Hg3 Hg 0.57261 0.06664 0.80737 1.00000
  Hg4 Hg 0.19263 0.43336 0.42739 1.00000
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