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LaAl4Hg

Alexandria ALEX

Alex-ID: agm005478668 · Space group: F-43m (#216)

Basic Information

Formula
LaAl4Hg
Alex-ID
agm005478668
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
129.53
ų
Cell a
5.6792
Å
Cell b
5.6792
Å
Cell c
5.6792
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl4Hg
La
1.00 · 16.7%
Al
4.00 · 66.7%
Hg
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1728
eV/atom
Formation energy
-0.1420
eV/atom
Corrected total energy
-21.1225
eV
Raw total energy
-21.1225
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7910
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

LaAl3Hg Al

Computed at

2023-03-18 04:17:50.380495

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: agm005478668).

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 agm005478668
data_agm005478668
_cell_length_a     5.67924
_cell_length_b     5.67924
_cell_length_c     5.67924
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       129.52594
_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
  La1 La 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.87620 0.37460 0.37460 1.00000
  Al2 Al 0.37460 0.37460 0.87620 1.00000
  Al3 Al 0.37460 0.87620 0.37460 1.00000
  Al4 Al 0.37460 0.37460 0.37460 1.00000
  Hg1 Hg 0.75000 0.75000 0.75000 1.00000
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