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LaHgAu

Alexandria ALEX

Alex-ID: agm003604192 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
LaHgAu
Alex-ID
agm003604192
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
159.89
ų
Cell a
4.1343
Å
Cell b
5.2340
Å
Cell c
8.0427
Å
α angle
89.76
°
β angle
90.00
°
γ angle
113.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaHgAu
La
2.00 · 33.3%
Hg
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-0.6148
eV/atom
Corrected total energy
-20.8204
eV
Raw total energy
-20.8204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0291
eV
DOS at Fermi level
4.8521
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1_spg63

Decomposition

LaHgAu

Computed at

2022-03-07 09:42:42.005666

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: agm003604192).

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 agm003604192
data_agm003604192
_cell_length_a     4.13432
_cell_length_b     5.23405
_cell_length_c     8.04268
_cell_angle_alpha  89.75682
_cell_angle_beta   90.00000
_cell_angle_gamma  113.26251
_cell_volume       159.88709
_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 0.05786 0.11572 0.77133 1.00000
  La2 La 0.94214 0.88428 0.22867 1.00000
  Hg1 Hg 0.35134 0.70267 0.56182 1.00000
  Hg2 Hg 0.64866 0.29733 0.43818 1.00000
  Au1 Au 0.64804 0.29608 0.05629 1.00000
  Au2 Au 0.35196 0.70392 0.94371 1.00000
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