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Li(Ni3H4)2

Alexandria ALEX

Alex-ID: agm072245384 · Space group: R-3 (#148)

Basic Information

Formula
Li(Ni3H4)2
Alex-ID
agm072245384
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
96.91
ų
Cell a
4.6787
Å
Cell b
4.6787
Å
Cell c
4.6787
Å
α angle
100.18
°
β angle
100.18
°
γ angle
100.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(Ni3H4)2
Li
1.00 · 6.7%
Ni
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0417
eV/atom
Formation energy
-0.1415
eV/atom
Corrected total energy
-64.6574
eV
Raw total energy
-64.6574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0301
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_72_spg148

Decomposition

NiH LiNiH3

Computed at

2024-10-06 10:07:57.420310

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: agm072245384).

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 agm072245384
data_agm072245384
_cell_length_a     4.67874
_cell_length_b     4.67874
_cell_length_c     4.67874
_cell_angle_alpha  100.18127
_cell_angle_beta   100.18127
_cell_angle_gamma  100.18127
_cell_volume       96.90633
_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 0.41022 0.84916 0.71900 1.00000
  Ni2 Ni 0.84916 0.71900 0.41022 1.00000
  Ni3 Ni 0.71900 0.41022 0.84916 1.00000
  Ni4 Ni 0.58978 0.15084 0.28100 1.00000
  Ni5 Ni 0.15084 0.28100 0.58978 1.00000
  Ni6 Ni 0.28100 0.58978 0.15084 1.00000
  H1 H 0.68302 0.68302 0.68302 1.00000
  H2 H 0.31698 0.31698 0.31698 1.00000
  H3 H 0.80528 0.11131 0.60375 1.00000
  H4 H 0.11131 0.60375 0.80528 1.00000
  H5 H 0.60375 0.80528 0.11131 1.00000
  H6 H 0.19472 0.88869 0.39625 1.00000
  H7 H 0.88869 0.39625 0.19472 1.00000
  H8 H 0.39625 0.19472 0.88869 1.00000
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