Navigation

HEAS Data Platform · Materials Science Database

LaH6Au

Alexandria ALEX

Alex-ID: agm080298452 · Space group: C2/m (#12)

Basic Information

Formula
LaH6Au
Alex-ID
agm080298452
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
83.87
ų
Cell a
4.2265
Å
Cell b
4.2266
Å
Cell c
4.8078
Å
α angle
97.45
°
β angle
97.46
°
γ angle
95.56
°

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
0.1539
eV/atom
Formation energy
-0.2091
eV/atom
Corrected total energy
-29.3156
eV
Raw total energy
-29.3156
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1028
eV
DOS at Fermi level
1.8527
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_5_spg149

Decomposition

H6Au LaH3 La14Au51

Computed at

2025-06-26 16:58:18

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: agm080298452).

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 agm080298452
data_agm080298452
_cell_length_a     4.22651
_cell_length_b     4.22659
_cell_length_c     4.80777
_cell_angle_alpha  97.44912
_cell_angle_beta   97.46237
_cell_angle_gamma  95.55636
_cell_volume       83.87247
_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 0.50088 0.49913 0.50002 1.00000
  H1 H 0.32888 0.95049 0.25691 1.00000
  H2 H 0.66887 0.04727 0.74472 1.00000
  H3 H 0.42550 0.42631 0.98346 1.00000
  H4 H 0.57376 0.57451 0.01655 1.00000
  H5 H 0.95267 0.33094 0.25534 1.00000
  H6 H 0.04957 0.67127 0.74303 1.00000
  Au1 Au 0.99988 0.00008 0.99997 1.00000
Get direct link