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LiZnH3Au

Alexandria ALEX

Alex-ID: agm007648478 · Space group: P2_1/m (#11)

Basic Information

Formula
LiZnH3Au
Alex-ID
agm007648478
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.63
ų
Cell a
2.7324
Å
Cell b
7.6828
Å
Cell c
7.5202
Å
α angle
59.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiZnH3Au
Li
2.00 · 16.7%
Zn
2.00 · 16.7%
H
6.00 · 50.0%
Au
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1516
eV/atom
Formation energy
-0.0921
eV/atom
Corrected total energy
-33.4820
eV
Raw total energy
-33.4820
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.0726
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_981_spg11

Decomposition

LiZn3Au2 LiH9 LiZn5Au6 LiH

Computed at

2024-08-14 00:41:21.687515

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: agm007648478).

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 agm007648478
data_agm007648478
_cell_length_a     2.73238
_cell_length_b     7.68279
_cell_length_c     7.52020
_cell_angle_alpha  59.22372
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.63439
_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
  Li1 Li 0.25000 0.24736 0.74049 1.00000
  Li2 Li 0.75000 0.75264 0.25951 1.00000
  Zn1 Zn 0.75000 0.32156 0.36477 1.00000
  Zn2 Zn 0.25000 0.67844 0.63523 1.00000
  H1 H 0.75000 0.15265 0.01232 1.00000
  H2 H 0.25000 0.48821 0.33609 1.00000
  H3 H 0.25000 0.82159 0.37555 1.00000
  H4 H 0.25000 0.84735 0.98768 1.00000
  H5 H 0.75000 0.17841 0.62445 1.00000
  H6 H 0.75000 0.51179 0.66391 1.00000
  Au1 Au 0.75000 0.80299 0.85551 1.00000
  Au2 Au 0.25000 0.19701 0.14449 1.00000
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