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Li4H7Au

Alexandria ALEX

Alex-ID: agm006500201 · Space group: C2/m (#12)

Basic Information

Formula
Li4H7Au
Alex-ID
agm006500201
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.76
ų
Cell a
4.0143
Å
Cell b
7.1267
Å
Cell c
5.0648
Å
α angle
58.37
°
β angle
66.65
°
γ angle
73.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4H7Au
H
7.00 · 58.3%
Au
1.00 · 8.3%
Li
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.2302
eV/atom
Corrected total energy
-36.3732
eV
Raw total energy
-36.3732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1173
eV
DOS at Fermi level
0.6141
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_777_spg2

Decomposition

LiH9 LiH2Au LiH

Computed at

2023-12-31 11:20:47

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: agm006500201).

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 agm006500201
data_agm006500201
_cell_length_a     4.01430
_cell_length_b     7.12673
_cell_length_c     5.06485
_cell_angle_alpha  58.36544
_cell_angle_beta   66.65354
_cell_angle_gamma  73.64208
_cell_volume       112.76244
_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
  H1 H 0.95053 0.74170 0.35724 1.00000
  H2 H 0.04947 0.25830 0.64276 1.00000
  H3 H 0.17891 0.87479 0.76741 1.00000
  H4 H 0.82111 0.12521 0.23259 1.00000
  H5 H 0.35961 0.48513 0.79565 1.00000
  H6 H 0.50000 0.00000 0.00000 1.00000
  H7 H 0.64039 0.51487 0.20435 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.55523 0.27582 0.61372 1.00000
  Li2 Li 0.44477 0.72418 0.38628 1.00000
  Li3 Li 0.84422 0.43891 0.87264 1.00000
  Li4 Li 0.15578 0.56109 0.12736 1.00000
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