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Li2ZnH6Au

Alexandria ALEX

Alex-ID: agm007517954 · Space group: P1 (#1)

Basic Information

Formula
Li2ZnH6Au
Alex-ID
agm007517954
Elements
4
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.56
ų
Cell a
4.7836
Å
Cell b
5.6963
Å
Cell c
4.7753
Å
α angle
97.15
°
β angle
99.22
°
γ angle
126.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2ZnH6Au
Li
2.00 · 20.0%
Zn
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1286
eV/atom
Formation energy
-0.1189
eV/atom
Corrected total energy
-29.0107
eV
Raw total energy
-29.0107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.9971
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_448_spg107

Decomposition

LiZn3Au2 LiH9 LiZn5Au6 LiH

Computed at

2024-02-08 00:48:11

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: agm007517954).

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 agm007517954
data_agm007517954
_cell_length_a     4.78363
_cell_length_b     5.69629
_cell_length_c     4.77528
_cell_angle_alpha  97.15220
_cell_angle_beta   99.21738
_cell_angle_gamma  126.25986
_cell_volume       99.56080
_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 0.76532 0.67551 0.37115 1.00000
  Li2 Li 0.21988 0.64819 0.89375 1.00000
  Zn1 Zn 0.04333 0.06081 0.99230 1.00000
  H1 H 0.76250 0.42141 0.58570 1.00000
  H2 H 0.33125 0.42587 0.07105 1.00000
  H3 H 0.13782 0.86191 0.17769 1.00000
  H4 H 0.78469 0.03571 0.26527 1.00000
  H5 H 0.26676 0.99333 0.73254 1.00000
  H6 H 0.60817 0.79657 0.68339 1.00000
  Au1 Au 0.56819 0.04629 0.52968 1.00000
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