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La2HgAu4

Alexandria ALEX

Alex-ID: agm006014459 · Space group: R-3m (#166)

Basic Information

Formula
La2HgAu4
Alex-ID
agm006014459
Elements
3
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
174.51
ų
Cell a
5.2093
Å
Cell b
5.2093
Å
Cell c
8.0116
Å
α angle
71.03
°
β angle
71.03
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2HgAu4
Au
4.00 · 57.1%
Hg
1.00 · 14.3%
La
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-0.5703
eV/atom
Corrected total energy
-27.3172
eV
Raw total energy
-27.3172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0552
eV
DOS at Fermi level
3.7330
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_27_spg166

Decomposition

LaHgAu2 LaAu2

Computed at

2023-10-04 08:07:16

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: agm006014459).

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 agm006014459
data_agm006014459
_cell_length_a     5.20926
_cell_length_b     5.20927
_cell_length_c     8.01159
_cell_angle_alpha  71.02782
_cell_angle_beta   71.02782
_cell_angle_gamma  59.99986
_cell_volume       174.50844
_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
  Au1 Au 0.86938 0.86938 0.39187 1.00000
  Au2 Au 0.13062 0.13062 0.60813 1.00000
  Au3 Au 0.58044 0.58044 0.25868 1.00000
  Au4 Au 0.41956 0.41956 0.74132 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  La1 La 0.73423 0.73423 0.79731 1.00000
  La2 La 0.26577 0.26577 0.20269 1.00000
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