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LaH6Au

Alexandria ALEX

Alex-ID: agm079384510 · Space group: C2 (#5)

Basic Information

Formula
LaH6Au
Alex-ID
agm079384510
Elements
3
Sites
8
Space group
C2 (#5)
Crystal system
monoclinic
Volume
85.37
ų
Cell a
4.7622
Å
Cell b
4.7725
Å
Cell c
4.8319
Å
α angle
62.68
°
β angle
62.77
°
γ angle
69.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH6Au
La
1.00 · 12.5%
H
6.00 · 75.0%
Au
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1151
eV/atom
Formation energy
-0.2479
eV/atom
Corrected total energy
-29.6262
eV
Raw total energy
-29.6262
eV

Electronic Structure

Indirect band gap
1.0783
eV
Direct band gap
1.2840
eV
DOS at Fermi level
-0.0039
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_598_spg12

Decomposition

H6Au LaH3 La14Au51

Computed at

2025-06-13 14:12:04

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: agm079384510).

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 agm079384510
data_agm079384510
_cell_length_a     4.76221
_cell_length_b     4.77252
_cell_length_c     4.83185
_cell_angle_alpha  62.67527
_cell_angle_beta   62.77424
_cell_angle_gamma  69.48770
_cell_volume       85.37346
_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 0.94648 0.05710 0.06157 1.00000
  H1 H 0.49718 0.88632 0.60745 1.00000
  H2 H 0.75140 0.57945 0.16884 1.00000
  H3 H 0.99912 0.99263 0.56740 1.00000
  H4 H 0.42424 0.25349 0.95278 1.00000
  H5 H 0.11800 0.50236 0.51357 1.00000
  H6 H 0.84786 0.14063 0.56881 1.00000
  Au1 Au 0.41572 0.58801 0.55958 1.00000
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