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PrH7Pd5

Alexandria ALEX

Alex-ID: agm007348668 · Space group: P1 (#1)

Basic Information

Formula
PrH7Pd5
Alex-ID
agm007348668
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.36
ų
Cell a
5.7005
Å
Cell b
5.7360
Å
Cell c
5.7192
Å
α angle
119.41
°
β angle
60.14
°
γ angle
120.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH7Pd5
Pr
1.00 · 7.7%
H
7.00 · 53.8%
Pd
5.00 · 38.5%

Energy & Stability

Energy above hull
0.0278
eV/atom
Formation energy
-0.3544
eV/atom
Corrected total energy
-58.0338
eV
Raw total energy
-58.0338
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3032
eV
DOS at Fermi level
1.4997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C7_168_spg1

Decomposition

PrH7Pd5

Computed at

2024-03-05 20:52:39.397016

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: agm007348668).

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 agm007348668
data_agm007348668
_cell_length_a     5.70046
_cell_length_b     5.73601
_cell_length_c     5.71921
_cell_angle_alpha  119.40675
_cell_angle_beta   60.14108
_cell_angle_gamma  120.58213
_cell_volume       132.35723
_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 0.03884 0.87595 0.10271 1.00000
  H1 H 0.71535 0.09764 0.56063 1.00000
  H2 H 0.53652 0.88099 0.05301 1.00000
  H3 H 0.98353 0.86258 0.61801 1.00000
  H4 H 0.16981 0.41460 0.76091 1.00000
  H5 H 0.57719 0.37415 0.03738 1.00000
  H6 H 0.28004 0.59729 0.35373 1.00000
  H7 H 0.78730 0.36769 0.23511 1.00000
  Pd1 Pd 0.45488 0.45357 0.41183 1.00000
  Pd2 Pd 0.80347 0.13264 0.86001 1.00000
  Pd3 Pd 0.37378 0.98169 0.52059 1.00000
  Pd4 Pd 0.89662 0.45902 0.52083 1.00000
  Pd5 Pd 0.38267 0.50218 0.96525 1.00000
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