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LiNb(NiH4)2

Alexandria ALEX

Alex-ID: agm007498876 · Space group: P-1 (#2)

Basic Information

Formula
LiNb(NiH4)2
Alex-ID
agm007498876
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
79.70
ų
Cell a
3.1686
Å
Cell b
5.6551
Å
Cell c
5.2155
Å
α angle
115.29
°
β angle
106.97
°
γ angle
91.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNb(NiH4)2
Li
1.00 · 8.3%
Nb
1.00 · 8.3%
Ni
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1161
eV/atom
Formation energy
-0.1294
eV/atom
Corrected total energy
-51.0224
eV
Raw total energy
-51.0224
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
3.7663
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_204_spg12

Decomposition

NbNiH3 LiNiH3 NbH2 NiH4

Computed at

2024-10-14 15:21:57.656116

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: agm007498876).

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 agm007498876
data_agm007498876
_cell_length_a     3.16859
_cell_length_b     5.65511
_cell_length_c     5.21552
_cell_angle_alpha  115.29289
_cell_angle_beta   106.96687
_cell_angle_gamma  91.07926
_cell_volume       79.69804
_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
  Nb1 Nb 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.28181 0.81645 0.50504 1.00000
  Ni2 Ni 0.71819 0.18355 0.49496 1.00000
  H1 H 0.11151 0.49811 0.23087 1.00000
  H2 H 0.75906 0.70622 0.46702 1.00000
  H3 H 0.88849 0.50189 0.76913 1.00000
  H4 H 0.41091 0.88537 0.24873 1.00000
  H5 H 0.58909 0.11463 0.75127 1.00000
  H6 H 0.40321 0.74247 0.79352 1.00000
  H7 H 0.59679 0.25753 0.20648 1.00000
  H8 H 0.24094 0.29378 0.53298 1.00000
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