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La2InHg4

Alexandria ALEX

Alex-ID: agm006019079 · Space group: R-3m (#166)

Basic Information

Formula
La2InHg4
Alex-ID
agm006019079
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
205.11
ų
Cell a
5.2611
Å
Cell b
5.2611
Å
Cell c
9.0796
Å
α angle
73.16
°
β angle
73.16
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2InHg4
In
1.00 · 14.3%
Hg
4.00 · 57.1%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0979
eV/atom
Formation energy
-0.3488
eV/atom
Corrected total energy
-16.5097
eV
Raw total energy
-16.5096
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.8055
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_118_spg166

Decomposition

LaInHg LaHg3

Computed at

2023-10-01 01:05:35

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: agm006019079).

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 agm006019079
data_agm006019079
_cell_length_a     5.26108
_cell_length_b     5.26108
_cell_length_c     9.07964
_cell_angle_alpha  73.15893
_cell_angle_beta   73.15893
_cell_angle_gamma  59.99997
_cell_volume       205.10534
_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
  In1 In 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.86992 0.86992 0.39025 1.00000
  Hg2 Hg 0.13008 0.13008 0.60975 1.00000
  Hg3 Hg 0.61697 0.61697 0.14908 1.00000
  Hg4 Hg 0.38303 0.38303 0.85092 1.00000
  La1 La 0.74548 0.74548 0.76355 1.00000
  La2 La 0.25452 0.25452 0.23645 1.00000
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