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LaCu2H8Pd

Alexandria ALEX

Alex-ID: agm007407168 · Space group: P-1 (#2)

Basic Information

Formula
LaCu2H8Pd
Alex-ID
agm007407168
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
109.24
ų
Cell a
4.8064
Å
Cell b
4.4996
Å
Cell c
5.1202
Å
α angle
87.53
°
β angle
96.49
°
γ angle
83.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaCu2H8Pd
La
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0977
eV/atom
Formation energy
-0.2055
eV/atom
Corrected total energy
-46.8240
eV
Raw total energy
-46.8240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.5652
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_432_spg2

Decomposition

CuH4 LaH4Pd Cu

Computed at

2025-05-27 07:30:34

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: agm007407168).

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 agm007407168
data_agm007407168
_cell_length_a     4.80644
_cell_length_b     4.49963
_cell_length_c     5.12022
_cell_angle_alpha  87.53373
_cell_angle_beta   96.49411
_cell_angle_gamma  83.92334
_cell_volume       109.23777
_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 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.73937 0.53174 0.12505 1.00000
  Cu2 Cu 0.26063 0.46826 0.87495 1.00000
  H1 H 0.31076 0.51941 0.57230 1.00000
  H2 H 0.62523 0.23948 0.95797 1.00000
  H3 H 0.68924 0.48059 0.42770 1.00000
  H4 H 0.93511 0.82388 0.28390 1.00000
  H5 H 0.06489 0.17612 0.71610 1.00000
  H6 H 0.12771 0.29695 0.15754 1.00000
  H7 H 0.87229 0.70305 0.84246 1.00000
  H8 H 0.37477 0.76052 0.04203 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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