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LiNiAgH6

Alexandria ALEX

Alex-ID: agm006999705 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LiNiAgH6
Alex-ID
agm006999705
Elements
4
Sites
18
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
146.87
ų
Cell a
4.6454
Å
Cell b
4.6454
Å
Cell c
7.8588
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiAgH6
Li
2.00 · 11.1%
Ni
2.00 · 11.1%
Ag
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.2803
eV/atom
Formation energy
0.0959
eV/atom
Corrected total energy
-58.2478
eV
Raw total energy
-58.2478
eV

Electronic Structure

Indirect band gap
0.5423
eV
Direct band gap
0.9757
eV
DOS at Fermi level
0.0218
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_119_spg163

Decomposition

LiNiH3 H2 Ag

Computed at

2024-08-07 21:57:51.435574

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: agm006999705).

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 agm006999705
data_agm006999705
_cell_length_a     4.64542
_cell_length_b     4.64542
_cell_length_c     7.85877
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       146.87056
_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 0.33333 0.66667 0.25000 1.00000
  Li2 Li 0.66667 0.33333 0.75000 1.00000
  Ni1 Ni 0.66667 0.33333 0.25000 1.00000
  Ni2 Ni 0.33333 0.66667 0.75000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  H1 H 0.52834 0.47166 0.12057 1.00000
  H2 H 0.94332 0.47166 0.12057 1.00000
  H3 H 0.47166 0.94332 0.62057 1.00000
  H4 H 0.05668 0.52834 0.87943 1.00000
  H5 H 0.52834 0.47166 0.37943 1.00000
  H6 H 0.94332 0.47166 0.37943 1.00000
  H7 H 0.47166 0.94332 0.87943 1.00000
  H8 H 0.52834 0.05668 0.37943 1.00000
  H9 H 0.05668 0.52834 0.62057 1.00000
  H10 H 0.52834 0.05668 0.12057 1.00000
  H11 H 0.47166 0.52834 0.62057 1.00000
  H12 H 0.47166 0.52834 0.87943 1.00000
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