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La3HgAu5

Alexandria ALEX

Alex-ID: agm003567641 · Space group: P6_3/mcm (#193)

Alexandria Database API

Basic Information

Formula
La3HgAu5
Alex-ID
agm003567641
Elements
3
Sites
18
Space group
P6_3/mcm (#193)
Crystal system
hexagonal
Volume
450.39
ų
Cell a
6.3345
Å
Cell b
9.0613
Å
Cell c
9.0608
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3HgAu5
La
6.00 · 33.3%
Hg
2.00 · 11.1%
Au
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0242
eV/atom
Formation energy
-0.7404
eV/atom
Corrected total energy
-76.3866
eV
Raw total energy
-76.3866
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.8659
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_128_spg193

Decomposition

LaAu2 LaHgAu

Computed at

2022-03-29 12:21:27.258183

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: agm003567641).

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 agm003567641
data_agm003567641
_cell_length_a     6.33446
_cell_length_b     9.06128
_cell_length_c     9.06084
_cell_angle_alpha  120.00159
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       450.39282
_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 0.75000 0.35014 0.35013 1.00000
  La2 La 0.75000 0.00002 0.64987 1.00000
  La3 La 0.75000 0.64985 1.00000 1.00000
  La4 La 0.25000 0.64986 0.64987 1.00000
  La5 La 0.25000 0.99998 0.35013 1.00000
  La6 La 0.25000 0.35015 0.00000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.50000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.66664 0.33329 1.00000
  Au2 Au 0.50000 0.33336 0.66671 1.00000
  Au3 Au 0.00000 0.33336 0.66671 1.00000
  Au4 Au 0.50000 0.66664 0.33329 1.00000
  Au5 Au 0.75000 0.68231 0.68233 1.00000
  Au6 Au 0.75000 0.99998 0.31767 1.00000
  Au7 Au 0.75000 0.31775 1.00000 1.00000
  Au8 Au 0.25000 0.31769 0.31767 1.00000
  Au9 Au 0.25000 0.00002 0.68233 1.00000
  Au10 Au 0.25000 0.68225 0.00000 1.00000
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