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Li2NiH6Au

Alexandria ALEX

Alex-ID: agm007446442 · Space group: C2/m (#12)

Basic Information

Formula
Li2NiH6Au
Alex-ID
agm007446442
Elements
4
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
93.29
ų
Cell a
5.0095
Å
Cell b
4.6206
Å
Cell c
5.0266
Å
α angle
103.35
°
β angle
116.45
°
γ angle
103.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NiH6Au
Li
2.00 · 20.0%
Ni
1.00 · 10.0%
H
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1255
eV/atom
Formation energy
-0.1641
eV/atom
Corrected total energy
-33.9685
eV
Raw total energy
-33.9685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5895
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_333_spg12

Decomposition

LiH9 LiH2Au LiNiH3 H6Au

Computed at

2024-08-07 22:13:54.563924

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: agm007446442).

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 agm007446442
data_agm007446442
_cell_length_a     5.00945
_cell_length_b     4.62061
_cell_length_c     5.02655
_cell_angle_alpha  103.34982
_cell_angle_beta   116.44901
_cell_angle_gamma  103.75076
_cell_volume       93.29009
_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 0.16307 0.50095 0.83801 1.00000
  Li2 Li 0.83693 0.49905 0.16199 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.18507 0.81398 0.18396 1.00000
  H2 H 0.07973 0.22943 0.35136 1.00000
  H3 H 0.81493 0.18602 0.81604 1.00000
  H4 H 0.35332 0.23252 0.08151 1.00000
  H5 H 0.92027 0.77057 0.64864 1.00000
  H6 H 0.64668 0.76748 0.91849 1.00000
  Au1 Au 0.50000 0.50000 0.50000 1.00000
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