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LaH11Pd5

Alexandria ALEX

Alex-ID: agm005582467 · Space group: C2/m (#12)

Basic Information

Formula
LaH11Pd5
Alex-ID
agm005582467
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.82
ų
Cell a
6.1952
Å
Cell b
6.1952
Å
Cell c
5.0455
Å
α angle
64.61
°
β angle
64.61
°
γ angle
81.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH11Pd5
La
1.00 · 5.9%
H
11.00 · 64.7%
Pd
5.00 · 29.4%

Energy & Stability

Energy above hull
0.1164
eV/atom
Formation energy
-0.2001
eV/atom
Corrected total energy
-69.9297
eV
Raw total energy
-69.9297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1996
eV
DOS at Fermi level
2.0848
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_22_spg12

Decomposition

La(H3Pd)2 LaH7Pd5 H4Pd

Computed at

2023-06-09 14:00:04.371058

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: agm005582467).

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 agm005582467
data_agm005582467
_cell_length_a     6.19520
_cell_length_b     6.19520
_cell_length_c     5.04552
_cell_angle_alpha  64.61030
_cell_angle_beta   64.61030
_cell_angle_gamma  81.95635
_cell_volume       157.81865
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.72656 0.72656 0.62175 1.00000
  H2 H 0.27344 0.27344 0.37825 1.00000
  H3 H 0.16941 0.61051 0.30341 1.00000
  H4 H 0.83059 0.38949 0.69659 1.00000
  H5 H 0.38949 0.83059 0.69659 1.00000
  H6 H 0.61051 0.16941 0.30341 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.83228 0.56457 0.11183 1.00000
  H9 H 0.16772 0.43543 0.88817 1.00000
  H10 H 0.43543 0.16772 0.88817 1.00000
  H11 H 0.56457 0.83228 0.11183 1.00000
  Pd1 Pd 0.00653 0.37710 0.31221 1.00000
  Pd2 Pd 0.99347 0.62290 0.68779 1.00000
  Pd3 Pd 0.62290 0.99347 0.68779 1.00000
  Pd4 Pd 0.37710 0.00653 0.31221 1.00000
  Pd5 Pd 0.50000 0.50000 0.00000 1.00000
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