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Li4NiH4

Alexandria ALEX

Alex-ID: agm006038151 · Space group: P4_2/nmc (#137)

Basic Information

Formula
Li4NiH4
Alex-ID
agm006038151
Elements
3
Sites
18
Space group
P4_2/nmc (#137)
Crystal system
tetragonal
Volume
154.12
ų
Cell a
4.7012
Å
Cell b
5.7257
Å
Cell c
5.7257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4NiH4
Li
8.00 · 44.4%
Ni
2.00 · 11.1%
H
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.3420
eV/atom
Corrected total energy
-58.9524
eV
Raw total energy
-58.9524
eV

Electronic Structure

Indirect band gap
1.2089
eV
Direct band gap
1.2553
eV
DOS at Fermi level
-0.0027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_190_spg86

Decomposition

Ni LiH

Computed at

2023-07-10 09:14:09.486594

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: agm006038151).

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 agm006038151
data_agm006038151
_cell_length_a     4.70118
_cell_length_b     5.72571
_cell_length_c     5.72571
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.12206
_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 0.37850 0.28201 0.00008 1.00000
  Li2 Li 0.87850 0.49992 0.78201 1.00000
  Li3 Li 0.37850 0.71799 0.99992 1.00000
  Li4 Li 0.12150 0.21799 0.49992 1.00000
  Li5 Li 0.62150 0.00008 0.71799 1.00000
  Li6 Li 0.12150 0.78201 0.50008 1.00000
  Li7 Li 0.87850 0.50008 0.21799 1.00000
  Li8 Li 0.62150 0.99992 0.28201 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  H1 H 0.69708 0.73173 0.50003 1.00000
  H2 H 0.69708 0.26827 0.49997 1.00000
  H3 H 0.19708 0.00003 0.76827 1.00000
  H4 H 0.80292 0.23173 0.00003 1.00000
  H5 H 0.80292 0.76827 0.99997 1.00000
  H6 H 0.30292 0.50003 0.26827 1.00000
  H7 H 0.30292 0.49997 0.73173 1.00000
  H8 H 0.19708 0.99997 0.23173 1.00000
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