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LaAl(NiH2)4

Alexandria ALEX

Alex-ID: agm006868065 · Space group: R3m (#160)

Basic Information

Formula
LaAl(NiH2)4
Alex-ID
agm006868065
Elements
4
Sites
14
Space group
R3m (#160)
Crystal system
trigonal
Volume
117.95
ų
Cell a
5.4202
Å
Cell b
5.4202
Å
Cell c
5.4202
Å
α angle
62.13
°
β angle
62.13
°
γ angle
62.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaAl(NiH2)4
La
1.00 · 7.1%
Al
1.00 · 7.1%
Ni
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.3005
eV/atom
Formation energy
-0.1480
eV/atom
Corrected total energy
-59.7988
eV
Raw total energy
-59.7988
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3211
eV
DOS at Fermi level
2.9475
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D8_5_spg160

Decomposition

AlNi3H La(NiH3)2 AlNi H2

Computed at

2025-04-29 18:01:04

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: agm006868065).

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 agm006868065
data_agm006868065
_cell_length_a     5.42021
_cell_length_b     5.42021
_cell_length_c     5.42021
_cell_angle_alpha  62.12527
_cell_angle_beta   62.12527
_cell_angle_gamma  62.12527
_cell_volume       117.94659
_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
  La1 La 0.39061 0.39061 0.39061 1.00000
  Al1 Al 0.99721 0.99721 0.99721 1.00000
  Ni1 Ni 0.62609 0.62609 0.62609 1.00000
  Ni2 Ni 0.00431 0.52739 0.00431 1.00000
  Ni3 Ni 0.52739 0.00431 0.00431 1.00000
  Ni4 Ni 0.00431 0.00431 0.52739 1.00000
  H1 H 0.21783 0.85926 0.21783 1.00000
  H2 H 0.85926 0.21783 0.21783 1.00000
  H3 H 0.21783 0.21783 0.85926 1.00000
  H4 H 0.21588 0.21588 0.21588 1.00000
  H5 H 0.71027 0.25108 0.71027 1.00000
  H6 H 0.25108 0.71027 0.71027 1.00000
  H7 H 0.71027 0.71027 0.25108 1.00000
  H8 H 0.76665 0.76665 0.76665 1.00000
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