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PrH8Pd3

Alexandria ALEX

Alex-ID: agm006493995 · Space group: P-1 (#2)

Basic Information

Formula
PrH8Pd3
Alex-ID
agm006493995
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.02
ų
Cell a
4.5698
Å
Cell b
4.4656
Å
Cell c
6.4439
Å
α angle
84.00
°
β angle
96.48
°
γ angle
115.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH8Pd3
Pr
1.00 · 8.3%
H
8.00 · 66.7%
Pd
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1005
eV/atom
Formation energy
-0.2494
eV/atom
Corrected total energy
-49.2730
eV
Raw total energy
-49.2730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4816
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_188_spg147

Decomposition

PrH7Pd5 PrH4Pd H4Pd

Computed at

2024-02-29 19:42:51.854246

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: agm006493995).

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 agm006493995
data_agm006493995
_cell_length_a     4.56984
_cell_length_b     4.46558
_cell_length_c     6.44390
_cell_angle_alpha  83.99977
_cell_angle_beta   96.48459
_cell_angle_gamma  115.17016
_cell_volume       118.01914
_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
  H1 H 0.61520 0.73827 0.09250 1.00000
  H2 H 0.97046 0.28509 0.15140 1.00000
  H3 H 0.28108 0.95126 0.20772 1.00000
  H4 H 0.38480 0.26173 0.90750 1.00000
  H5 H 0.02954 0.71491 0.84860 1.00000
  H6 H 0.71892 0.04874 0.79228 1.00000
  H7 H 0.30368 0.62681 0.54750 1.00000
  H8 H 0.69632 0.37319 0.45250 1.00000
  Pd1 Pd 0.38785 0.65669 0.80799 1.00000
  Pd2 Pd 0.61215 0.34331 0.19201 1.00000
  Pd3 Pd 0.00000 0.00000 0.00000 1.00000
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