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PmH8Pd5

Alexandria ALEX

Alex-ID: agm006904232 · Space group: P1 (#1)

Basic Information

Formula
PmH8Pd5
Alex-ID
agm006904232
Elements
3
Sites
14
Space group
P1 (#1)
Crystal system
triclinic
Volume
135.80
ų
Cell a
5.5388
Å
Cell b
5.7110
Å
Cell c
6.0304
Å
α angle
120.86
°
β angle
61.03
°
γ angle
119.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmH8Pd5
Pm
1.00 · 7.1%
H
8.00 · 57.1%
Pd
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
-0.2941
eV/atom
Corrected total energy
-60.7501
eV
Raw total energy
-60.7501
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_261_spg5

Decomposition

PmH7Pd5 H4Pd PmH4Pd

Computed at

2024-03-26 09:51:58.249857

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: agm006904232).

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 agm006904232
data_agm006904232
_cell_length_a     5.53878
_cell_length_b     5.71099
_cell_length_c     6.03044
_cell_angle_alpha  120.85858
_cell_angle_beta   61.02727
_cell_angle_gamma  119.17863
_cell_volume       135.80380
_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
  Pm1 Pm 0.38902 0.62318 0.75236 1.00000
  H1 H 0.16635 0.78189 0.22779 1.00000
  H2 H 0.36992 0.23177 0.31655 1.00000
  H3 H 0.63141 0.75701 0.33131 1.00000
  H4 H 0.21938 0.81393 0.58568 1.00000
  H5 H 0.82616 0.13453 0.80658 1.00000
  H6 H 0.78375 0.63176 0.86579 1.00000
  H7 H 0.27786 0.32669 0.00464 1.00000
  H8 H 0.76376 0.26266 0.52167 1.00000
  Pd1 Pd 0.61718 0.40046 0.05732 1.00000
  Pd2 Pd 0.94936 0.02486 0.43204 1.00000
  Pd3 Pd 0.01405 0.50876 0.34971 1.00000
  Pd4 Pd 0.49030 0.01837 0.35349 1.00000
  Pd5 Pd 0.00151 0.98413 0.89509 1.00000
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