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LiNi4H5

Alexandria ALEX

Alex-ID: agm006535006 · Space group: C2/m (#12)

Basic Information

Formula
LiNi4H5
Alex-ID
agm006535006
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
65.09
ų
Cell a
4.5711
Å
Cell b
4.5711
Å
Cell c
6.4874
Å
α angle
62.37
°
β angle
62.37
°
γ angle
33.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi4H5
Li
1.00 · 10.0%
Ni
4.00 · 40.0%
H
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0195
eV/atom
Formation energy
-0.1901
eV/atom
Corrected total energy
-43.1486
eV
Raw total energy
-43.1486
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0175
eV
DOS at Fermi level
3.6960
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_62_spg12

Decomposition

NiH LiNiH3 Ni

Computed at

2024-02-28 00:28:05.784010

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: agm006535006).

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 agm006535006
data_agm006535006
_cell_length_a     4.57112
_cell_length_b     4.57112
_cell_length_c     6.48743
_cell_angle_alpha  62.37433
_cell_angle_beta   62.37433
_cell_angle_gamma  33.27737
_cell_volume       65.08796
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.59960 0.59960 0.60052 1.00000
  Ni2 Ni 0.20052 0.20052 0.20110 1.00000
  Ni3 Ni 0.79948 0.79948 0.79890 1.00000
  Ni4 Ni 0.40040 0.40040 0.39948 1.00000
  H1 H 0.20495 0.20495 0.68720 1.00000
  H2 H 0.79505 0.79505 0.31280 1.00000
  H3 H 0.38367 0.38367 0.88466 1.00000
  H4 H 0.00000 0.00000 0.50000 1.00000
  H5 H 0.61633 0.61633 0.11534 1.00000
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