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LiLaIn2Hg5

Alexandria ALEX

Alex-ID: agm005178593 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
LiLaIn2Hg5
Alex-ID
agm005178593
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.13
ų
Cell a
4.8539
Å
Cell b
6.7062
Å
Cell c
8.5396
Å
α angle
113.12
°
β angle
106.51
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiLaIn2Hg5
Li
1.00 · 11.1%
La
1.00 · 11.1%
In
2.00 · 22.2%
Hg
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1756
eV/atom
Formation energy
-0.0982
eV/atom
Corrected total energy
-15.0692
eV
Raw total energy
-15.0692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
4.2293
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

LaInHg2 LaIn3 Hg LiHg

Computed at

2023-01-09 12:23:16.621823

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: agm005178593).

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 agm005178593
data_agm005178593
_cell_length_a     4.85388
_cell_length_b     6.70616
_cell_length_c     8.53957
_cell_angle_alpha  113.11961
_cell_angle_beta   106.51099
_cell_angle_gamma  90.00000
_cell_volume       243.13378
_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
  La1 La 0.00000 0.50000 0.00000 1.00000
  In1 In 0.19375 0.19375 0.38749 1.00000
  In2 In 0.80625 0.80625 0.61251 1.00000
  Hg1 Hg 0.63165 0.86045 0.26330 1.00000
  Hg2 Hg 0.36835 0.13955 0.73670 1.00000
  Hg3 Hg 0.36835 0.59715 0.73670 1.00000
  Hg4 Hg 0.63165 0.40285 0.26330 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
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