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Li5In5Hg2

Alexandria ALEX

Alex-ID: agm005656346 · Space group: C2/m (#12)

Basic Information

Formula
Li5In5Hg2
Alex-ID
agm005656346
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.51
ų
Cell a
4.8353
Å
Cell b
4.8353
Å
Cell c
12.7393
Å
α angle
78.29
°
β angle
78.29
°
γ angle
59.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5In5Hg2
Li
5.00 · 41.7%
In
5.00 · 41.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.2211
eV/atom
Corrected total energy
-26.7927
eV
Raw total energy
-26.7927
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0449
eV
DOS at Fermi level
3.8322
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

Li3InHg2 LiIn In

Computed at

2023-06-19 02:36:57.788652

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: agm005656346).

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 agm005656346
data_agm005656346
_cell_length_a     4.83532
_cell_length_b     4.83532
_cell_length_c     12.73931
_cell_angle_alpha  78.28569
_cell_angle_beta   78.28576
_cell_angle_gamma  59.09848
_cell_volume       248.51194
_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 0.85309 0.85308 0.43467 1.00000
  Li2 Li 0.39824 0.39824 0.81201 1.00000
  Li3 Li 0.60176 0.60176 0.18799 1.00000
  Li4 Li 0.14691 0.14692 0.56533 1.00000
  Li5 Li 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.30775 0.30775 0.07070 1.00000
  In3 In 0.21495 0.21494 0.33519 1.00000
  In4 In 0.78505 0.78506 0.66481 1.00000
  In5 In 0.69225 0.69225 0.92930 1.00000
  Hg1 Hg 0.07691 0.07691 0.78284 1.00000
  Hg2 Hg 0.92309 0.92309 0.21716 1.00000
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