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Li3NiH4

Alexandria ALEX

Alex-ID: agm006405642 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Li3NiH4
Alex-ID
agm006405642
Elements
3
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
58.20
ų
Cell a
4.7518
Å
Cell b
4.7518
Å
Cell c
2.7438
Å
α angle
90.00
°
β angle
90.00
°
γ angle
110.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3NiH4
Li
3.00 · 37.5%
Ni
1.00 · 12.5%
H
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0597
eV/atom
Formation energy
-0.3451
eV/atom
Corrected total energy
-27.2454
eV
Raw total energy
-27.2454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
2.0855
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB3C4_153_spg12

Decomposition

Li2NiH4 Ni LiH

Computed at

2024-02-27 16:53:42.853918

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: agm006405642).

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 agm006405642
data_agm006405642
_cell_length_a     4.75178
_cell_length_b     4.75178
_cell_length_c     2.74376
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  110.04130
_cell_volume       58.20109
_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 0.50000 0.00000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.50000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.20810 0.20810 0.50000 1.00000
  H2 H 0.22584 0.77416 0.00000 1.00000
  H3 H 0.79190 0.79190 0.50000 1.00000
  H4 H 0.77416 0.22584 0.00000 1.00000
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