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PaH11Pd5

Alexandria ALEX

Alex-ID: agm006525464 · Space group: P1 (#1)

Basic Information

Formula
PaH11Pd5
Alex-ID
agm006525464
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
151.69
ų
Cell a
5.0702
Å
Cell b
5.1708
Å
Cell c
6.8498
Å
α angle
118.28
°
β angle
106.42
°
γ angle
81.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaH11Pd5
Pa
1.00 · 5.9%
H
11.00 · 64.7%
Pd
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0926
eV/atom
Formation energy
-0.1485
eV/atom
Corrected total energy
-73.6247
eV
Raw total energy
-73.6247
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
5.2521
Total magnetisation
-0.7239
μB

Additional Information

Prototype ID

AB5C11_193_spg1

Decomposition

PaPd5 H4Pd PaH4

Computed at

2024-02-26 10:34:19

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: agm006525464).

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 agm006525464
data_agm006525464
_cell_length_a     5.07020
_cell_length_b     5.17076
_cell_length_c     6.84978
_cell_angle_alpha  118.28205
_cell_angle_beta   106.41684
_cell_angle_gamma  81.96808
_cell_volume       151.69114
_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
  Pa1 Pa 0.14461 0.94191 0.06649 1.00000
  H1 H 0.54361 0.25153 0.30053 1.00000
  H2 H 0.33149 0.60146 0.54533 1.00000
  H3 H 0.18685 0.41622 0.03514 1.00000
  H4 H 0.73247 0.74473 0.10464 1.00000
  H5 H 0.60527 0.21063 0.67830 1.00000
  H6 H 0.42923 0.79573 0.35258 1.00000
  H7 H 0.53939 0.00879 0.89918 1.00000
  H8 H 0.91097 0.38176 0.20519 1.00000
  H9 H 0.91093 0.57793 0.76747 1.00000
  H10 H 0.97773 0.90651 0.63561 1.00000
  H11 H 0.06470 0.12871 0.43904 1.00000
  Pd1 Pd 0.56464 0.60804 0.80425 1.00000
  Pd2 Pd 0.53528 0.40238 0.11541 1.00000
  Pd3 Pd 0.71744 0.00520 0.40871 1.00000
  Pd4 Pd 0.31118 0.00831 0.62880 1.00000
  Pd5 Pd 0.99421 0.51016 0.51333 1.00000
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