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LaNi(H2Pd)2

Alexandria ALEX

Alex-ID: agm007492171 · Space group: I222 (#23)

Alexandria Database API

Basic Information

Formula
LaNi(H2Pd)2
Alex-ID
agm007492171
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
88.32
ų
Cell a
4.9560
Å
Cell b
4.9560
Å
Cell c
5.3008
Å
α angle
57.68
°
β angle
57.68
°
γ angle
59.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNi(H2Pd)2
La
1.00 · 12.5%
Ni
1.00 · 12.5%
H
4.00 · 50.0%
Pd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1085
eV/atom
Formation energy
-0.4165
eV/atom
Corrected total energy
-37.3880
eV
Raw total energy
-37.3880
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2697
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_733_spg42

Decomposition

LaH7Pd5 La4HPd12 La(NiH3)2 Ni

Computed at

2024-06-24 12:06:47.905641

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: agm007492171).

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 agm007492171
data_agm007492171
_cell_length_a     4.95604
_cell_length_b     4.95604
_cell_length_c     5.30084
_cell_angle_alpha  57.68426
_cell_angle_beta   57.68426
_cell_angle_gamma  59.37941
_cell_volume       88.31879
_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 0.87457 0.12543 0.50000 1.00000
  Ni1 Ni 0.37471 0.62529 0.00000 1.00000
  H1 H 0.71709 0.61894 0.65965 1.00000
  H2 H 0.36816 0.96779 0.00442 1.00000
  H3 H 0.03221 0.63184 0.99558 1.00000
  H4 H 0.38106 0.28291 0.34035 1.00000
  Pd1 Pd 0.65875 0.90934 0.21585 1.00000
  Pd2 Pd 0.09066 0.34125 0.78415 1.00000
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