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LaH6Pd5

Alexandria ALEX

Alex-ID: agm006539635 · Space group: C2/m (#12)

Basic Information

Formula
LaH6Pd5
Alex-ID
agm006539635
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
127.85
ų
Cell a
5.4312
Å
Cell b
5.4312
Å
Cell c
5.1521
Å
α angle
91.99
°
β angle
91.99
°
γ angle
122.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaH6Pd5
La
1.00 · 8.3%
H
6.00 · 50.0%
Pd
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1163
eV/atom
Formation energy
-0.3039
eV/atom
Corrected total energy
-53.9774
eV
Raw total energy
-53.9774
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6159
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

LaH7Pd5 LaPd5

Computed at

2024-02-28 15:56:40.749331

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: agm006539635).

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 agm006539635
data_agm006539635
_cell_length_a     5.43123
_cell_length_b     5.43123
_cell_length_c     5.15212
_cell_angle_alpha  91.99209
_cell_angle_beta   91.99209
_cell_angle_gamma  122.49419
_cell_volume       127.85067
_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 0.46223 0.13483 0.32257 1.00000
  H2 H 0.86517 0.53777 0.67743 1.00000
  H3 H 0.41984 0.41984 0.82058 1.00000
  H4 H 0.58016 0.58016 0.17942 1.00000
  H5 H 0.13483 0.46223 0.32257 1.00000
  H6 H 0.53777 0.86517 0.67743 1.00000
  Pd1 Pd 0.81475 0.18525 0.50000 1.00000
  Pd2 Pd 0.66881 0.33119 0.00000 1.00000
  Pd3 Pd 0.50000 0.50000 0.50000 1.00000
  Pd4 Pd 0.33119 0.66881 0.00000 1.00000
  Pd5 Pd 0.18525 0.81475 0.50000 1.00000
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