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La3(HgAu)4

Alexandria ALEX

Alex-ID: agm005707428 · Space group: Immm (#71)

Basic Information

Formula
La3(HgAu)4
Alex-ID
agm005707428
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
279.04
ų
Cell a
4.2978
Å
Cell b
8.2381
Å
Cell c
9.1485
Å
α angle
116.76
°
β angle
103.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3(HgAu)4
La
3.00 · 27.3%
Hg
4.00 · 36.4%
Au
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0640
eV/atom
Formation energy
-0.5289
eV/atom
Corrected total energy
-35.1532
eV
Raw total energy
-35.1532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9262
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_1_spg71

Decomposition

LaHg3 LaHgAu2 LaHgAu

Computed at

2023-06-29 20:38:12.131333

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: agm005707428).

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 agm005707428
data_agm005707428
_cell_length_a     4.29784
_cell_length_b     8.23814
_cell_length_c     9.14854
_cell_angle_alpha  116.75929
_cell_angle_beta   103.58527
_cell_angle_gamma  90.00000
_cell_volume       279.03874
_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 0.12654 0.12654 0.25309 1.00000
  La2 La 0.87346 0.87346 0.74691 1.00000
  La3 La 0.00000 0.50000 0.00000 1.00000
  Hg1 Hg 0.33366 0.13800 0.66731 1.00000
  Hg2 Hg 0.66634 0.47069 0.33269 1.00000
  Hg3 Hg 0.66634 0.86200 0.33269 1.00000
  Hg4 Hg 0.33366 0.52931 0.66731 1.00000
  Au1 Au 0.22760 0.72760 0.45521 1.00000
  Au2 Au 0.77240 0.27240 0.54479 1.00000
  Au3 Au 0.50000 0.82035 1.00000 1.00000
  Au4 Au 0.50000 0.17965 0.00000 1.00000
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