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PuH7Pd4

Alexandria ALEX

Alex-ID: agm007336604 · Space group: P1 (#1)

Basic Information

Formula
PuH7Pd4
Alex-ID
agm007336604
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
111.62
ų
Cell a
4.8779
Å
Cell b
5.3753
Å
Cell c
5.4371
Å
α angle
79.06
°
β angle
117.24
°
γ angle
118.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH7Pd4
Pu
1.00 · 8.3%
H
7.00 · 58.3%
Pd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0395
eV/atom
Formation energy
-0.2334
eV/atom
Corrected total energy
-60.5821
eV
Raw total energy
-60.5821
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0064
eV
DOS at Fermi level
16.8360
Total magnetisation
-5.2343
μB

Additional Information

Prototype ID

AB4C7_89_spg12

Decomposition

HPd PuH3

Computed at

2024-03-26 07:43:00.750254

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: agm007336604).

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 agm007336604
data_agm007336604
_cell_length_a     4.87791
_cell_length_b     5.37531
_cell_length_c     5.43707
_cell_angle_alpha  79.05902
_cell_angle_beta   117.23818
_cell_angle_gamma  118.21824
_cell_volume       111.62433
_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
  Pu1 Pu 0.94856 0.99927 0.05333 1.00000
  H1 H 0.36331 0.88626 0.57936 1.00000
  H2 H 0.92096 0.07202 0.48138 1.00000
  H3 H 0.03285 0.55198 0.14354 1.00000
  H4 H 0.81134 0.31103 0.68121 1.00000
  H5 H 0.70099 0.63115 0.71785 1.00000
  H6 H 0.45616 0.04965 0.02517 1.00000
  H7 H 0.50528 0.54436 0.13085 1.00000
  Pd1 Pd 0.39884 0.23725 0.69210 1.00000
  Pd2 Pd 0.47942 0.73101 0.38883 1.00000
  Pd3 Pd 0.13960 0.65364 0.80104 1.00000
  Pd4 Pd 0.74267 0.33239 0.30534 1.00000
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