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LiIn7Hg12

Alexandria ALEX

Alex-ID: agm005778159 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
LiIn7Hg12
Alex-ID
agm005778159
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
551.20
ų
Cell a
6.3170
Å
Cell b
10.2563
Å
Cell c
10.2562
Å
α angle
64.11
°
β angle
78.15
°
γ angle
101.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIn7Hg12
Li
1.00 · 5.0%
In
7.00 · 35.0%
Hg
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
0.0348
eV/atom
Corrected total energy
-24.9365
eV
Raw total energy
-24.9365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.3868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_17_spg148

Decomposition

Li5InHg6 Hg In

Computed at

2023-07-16 03:54:12.403902

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: agm005778159).

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 agm005778159
data_agm005778159
_cell_length_a     6.31697
_cell_length_b     10.25635
_cell_length_c     10.25618
_cell_angle_alpha  64.10614
_cell_angle_beta   78.15244
_cell_angle_gamma  101.85521
_cell_volume       551.20167
_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 0.00000 0.00000 1.00000
  In1 In 0.05405 0.35707 0.15925 1.00000
  In2 In 0.78673 0.84079 0.51629 1.00000
  In3 In 0.30300 0.51630 0.64292 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
  In5 In 0.69700 0.48370 0.35708 1.00000
  In6 In 0.21327 0.15921 0.48371 1.00000
  In7 In 0.94595 0.64293 0.84075 1.00000
  Hg1 Hg 0.56403 0.36701 0.13593 1.00000
  Hg2 Hg 0.30009 0.86406 0.50294 1.00000
  Hg3 Hg 0.17857 0.06674 0.20193 1.00000
  Hg4 Hg 0.61951 0.79808 0.26866 1.00000
  Hg5 Hg 0.80301 0.50298 0.63298 1.00000
  Hg6 Hg 0.88813 0.26862 0.93328 1.00000
  Hg7 Hg 0.11187 0.73138 0.06672 1.00000
  Hg8 Hg 0.19699 0.49702 0.36702 1.00000
  Hg9 Hg 0.38049 0.20192 0.73134 1.00000
  Hg10 Hg 0.82143 0.93326 0.79807 1.00000
  Hg11 Hg 0.69991 0.13594 0.49706 1.00000
  Hg12 Hg 0.43597 0.63299 0.86407 1.00000
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