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Li2In4Hg3

Alexandria ALEX

Alex-ID: agm005655068 · Space group: P-1 (#2)

Basic Information

Formula
Li2In4Hg3
Alex-ID
agm005655068
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
217.43
ų
Cell a
5.1971
Å
Cell b
5.2117
Å
Cell c
10.1486
Å
α angle
69.79
°
β angle
92.60
°
γ angle
60.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2In4Hg3
Li
2.00 · 22.2%
In
4.00 · 44.4%
Hg
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.0877
eV/atom
Corrected total energy
-16.7788
eV
Raw total energy
-16.7787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
2.6664
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

Li5InHg6 Hg In

Computed at

2023-06-27 10:41:53.062122

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: agm005655068).

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 agm005655068
data_agm005655068
_cell_length_a     5.19706
_cell_length_b     5.21172
_cell_length_c     10.14863
_cell_angle_alpha  69.78774
_cell_angle_beta   92.60156
_cell_angle_gamma  60.82668
_cell_volume       217.42948
_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 0.63045 0.63301 0.68321 1.00000
  Li2 Li 0.36955 0.36699 0.31679 1.00000
  In1 In 0.29841 0.39295 0.93516 1.00000
  In2 In 0.06556 0.98231 0.35570 1.00000
  In3 In 0.93444 0.01769 0.64430 1.00000
  In4 In 0.70159 0.60705 0.06484 1.00000
  Hg1 Hg 0.70631 0.68786 0.35476 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
  Hg3 Hg 0.29369 0.31214 0.64524 1.00000
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