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Li(NiH2)2

Alexandria ALEX

Alex-ID: agm096113293 · Space group: Pmm2 (#25)

Basic Information

Formula
Li(NiH2)2
Alex-ID
agm096113293
Elements
3
Sites
7
Space group
Pmm2 (#25)
Crystal system
orthorhombic
Volume
52.78
ų
Cell a
2.5540
Å
Cell b
4.2810
Å
Cell c
4.8269
Å
α angle
90.39
°
β angle
89.86
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(NiH2)2
Li
1.00 · 14.3%
Ni
2.00 · 28.6%
H
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0736
eV/atom
Formation energy
-0.1946
eV/atom
Corrected total energy
-27.8029
eV
Raw total energy
-27.8029
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2365
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

NiH LiNiH3

Computed at

2025-04-10 19:41:26

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: agm096113293).

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 agm096113293
data_agm096113293
_cell_length_a     2.55403
_cell_length_b     4.28102
_cell_length_c     4.82689
_cell_angle_alpha  90.38828
_cell_angle_beta   89.85776
_cell_angle_gamma  90.01005
_cell_volume       52.77514
_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 0.42957 0.99751 0.70771 1.00000
  Ni1 Ni 0.92815 0.00126 0.22264 1.00000
  Ni2 Ni 0.42911 0.49972 0.04228 1.00000
  H1 H 0.42721 0.77031 0.32411 1.00000
  H2 H 0.92941 0.72513 0.93901 1.00000
  H3 H 0.92929 0.27247 0.93959 1.00000
  H4 H 0.42727 0.23360 0.32466 1.00000
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