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LaAg(H4Au)2

Alexandria ALEX

Alex-ID: agm007571978 · Space group: P1 (#1)

Basic Information

Formula
LaAg(H4Au)2
Alex-ID
agm007571978
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
136.15
ų
Cell a
4.6442
Å
Cell b
5.8539
Å
Cell c
6.7989
Å
α angle
58.14
°
β angle
68.60
°
γ angle
61.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAg(H4Au)2
La
1.00 · 8.3%
Ag
1.00 · 8.3%
H
8.00 · 66.7%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1696
eV/atom
Formation energy
-0.0840
eV/atom
Corrected total energy
-41.2597
eV
Raw total energy
-41.2597
eV

Electronic Structure

Indirect band gap
0.3421
eV
Direct band gap
1.1386
eV
DOS at Fermi level
0.0370
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_14_spg1

Decomposition

Ag7Au2 LaH3 La14Au51 H6Au

Computed at

2025-06-11 21:36:41

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: agm007571978).

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 agm007571978
data_agm007571978
_cell_length_a     4.64417
_cell_length_b     5.85388
_cell_length_c     6.79894
_cell_angle_alpha  58.14452
_cell_angle_beta   68.60214
_cell_angle_gamma  61.29005
_cell_volume       136.15203
_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 0.46858 0.50456 0.48487 1.00000
  Ag1 Ag 0.94155 0.14360 0.98165 1.00000
  H1 H 0.04344 0.47709 0.34586 1.00000
  H2 H 0.20333 0.54010 0.89143 1.00000
  H3 H 0.87390 0.42419 0.69282 1.00000
  H4 H 0.62312 0.57485 0.09193 1.00000
  H5 H 0.99803 0.96987 0.58641 1.00000
  H6 H 0.14730 0.96362 0.24278 1.00000
  H7 H 0.42740 0.01547 0.79749 1.00000
  H8 H 0.66341 0.91978 0.25944 1.00000
  Au1 Au 0.81491 0.77543 0.84063 1.00000
  Au2 Au 0.29505 0.19145 0.28470 1.00000
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