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PrH5Pd6

Alexandria ALEX

Alex-ID: agm007347446 · Space group: Cm (#8)

Basic Information

Formula
PrH5Pd6
Alex-ID
agm007347446
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
143.54
ų
Cell a
4.7115
Å
Cell b
5.5798
Å
Cell c
5.5789
Å
α angle
90.05
°
β angle
81.65
°
γ angle
81.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrH5Pd6
Pr
1.00 · 8.3%
H
5.00 · 41.7%
Pd
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1131
eV/atom
Formation energy
-0.2668
eV/atom
Corrected total energy
-55.3414
eV
Raw total energy
-55.3414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0294
eV
DOS at Fermi level
3.1009
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_48_spg12

Decomposition

Pr3H2Pd9 PrH7Pd5 HPd

Computed at

2024-05-14 00:36:27.404924

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: agm007347446).

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 agm007347446
data_agm007347446
_cell_length_a     4.71148
_cell_length_b     5.57983
_cell_length_c     5.57891
_cell_angle_alpha  90.04675
_cell_angle_beta   81.64574
_cell_angle_gamma  81.66570
_cell_volume       143.54085
_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 0.01136 0.99486 0.99483 1.00000
  H1 H 0.50985 0.17709 0.85601 1.00000
  H2 H 0.00072 0.32533 0.63402 1.00000
  H3 H 0.46025 0.53806 0.53770 1.00000
  H4 H 0.00102 0.63389 0.32518 1.00000
  H5 H 0.50981 0.85549 0.17655 1.00000
  Pd1 Pd 0.27186 0.45047 0.84192 1.00000
  Pd2 Pd 0.72556 0.14544 0.55850 1.00000
  Pd3 Pd 0.77576 0.64415 0.64423 1.00000
  Pd4 Pd 0.23620 0.33510 0.33521 1.00000
  Pd5 Pd 0.27191 0.84188 0.45032 1.00000
  Pd6 Pd 0.72570 0.55824 0.14553 1.00000
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