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PrCu2H8Pd

Alexandria ALEX

Alex-ID: agm007271471 · Space group: P-1 (#2)

Basic Information

Formula
PrCu2H8Pd
Alex-ID
agm007271471
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
112.74
ų
Cell a
4.1972
Å
Cell b
4.6151
Å
Cell c
6.6817
Å
α angle
87.89
°
β angle
101.83
°
γ angle
116.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrCu2H8Pd
Pr
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1399
eV/atom
Formation energy
-0.1470
eV/atom
Corrected total energy
-45.9784
eV
Raw total energy
-45.9784
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_1142_spg2

Decomposition

CuH4 PrH4Pd Cu

Computed at

2024-02-08 19:50:59

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: agm007271471).

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 agm007271471
data_agm007271471
_cell_length_a     4.19722
_cell_length_b     4.61511
_cell_length_c     6.68171
_cell_angle_alpha  87.88597
_cell_angle_beta   101.83061
_cell_angle_gamma  116.89723
_cell_volume       112.74386
_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
  Pr1 Pr 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.73579 0.41482 0.81266 1.00000
  Cu2 Cu 0.26421 0.58518 0.18734 1.00000
  H1 H 0.70892 0.75341 0.16560 1.00000
  H2 H 0.82727 0.26199 0.04522 1.00000
  H3 H 0.32221 0.22061 0.21699 1.00000
  H4 H 0.29108 0.24659 0.83440 1.00000
  H5 H 0.17273 0.73801 0.95478 1.00000
  H6 H 0.67779 0.77939 0.78301 1.00000
  H7 H 0.69923 0.34049 0.56863 1.00000
  H8 H 0.30077 0.65951 0.43137 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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