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PuH6Pd2Se

Alexandria ALEX

Alex-ID: agm007473834 · Space group: P-1 (#2)

Basic Information

Formula
PuH6Pd2Se
Alex-ID
agm007473834
Elements
4
Sites
20
Space group
P-1 (#2)
Crystal system
triclinic
Volume
227.49
ų
Cell a
4.3390
Å
Cell b
7.8598
Å
Cell c
7.3403
Å
α angle
82.04
°
β angle
71.37
°
γ angle
73.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH6Pd2Se
Pu
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%
Se
2.00 · 10.0%

Energy & Stability

Energy above hull
0.1969
eV/atom
Formation energy
-0.2301
eV/atom
Corrected total energy
-99.8957
eV
Raw total energy
-99.8957
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
21.1032
Total magnetisation
10.4072
μB

Additional Information

Prototype ID

ABC2D6_2618_spg2

Decomposition

H4Pd PuHSe HPd

Computed at

2024-03-26 07:10:15.353404

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: agm007473834).

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 agm007473834
data_agm007473834
_cell_length_a     4.33896
_cell_length_b     7.85975
_cell_length_c     7.34034
_cell_angle_alpha  82.04367
_cell_angle_beta   71.36798
_cell_angle_gamma  73.82695
_cell_volume       227.48512
_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 0.45560 0.96896 0.78211 1.00000
  Pu2 Pu 0.54440 0.03104 0.21789 1.00000
  H1 H 0.44112 0.66911 0.74495 1.00000
  H2 H 0.94039 0.67591 0.73403 1.00000
  H3 H 0.55888 0.33089 0.25505 1.00000
  H4 H 0.05961 0.32409 0.26597 1.00000
  H5 H 0.24347 0.44844 0.93110 1.00000
  H6 H 0.27876 0.47359 0.55278 1.00000
  H7 H 0.75653 0.55156 0.06890 1.00000
  H8 H 0.72124 0.52641 0.44722 1.00000
  H9 H 0.40645 0.89407 0.51037 1.00000
  H10 H 0.87712 0.90027 0.93256 1.00000
  H11 H 0.59355 0.10593 0.48963 1.00000
  H12 H 0.12288 0.09973 0.06744 1.00000
  Pd1 Pd 0.94825 0.32800 0.06131 1.00000
  Pd2 Pd 0.67165 0.31624 0.46438 1.00000
  Pd3 Pd 0.05175 0.67200 0.93869 1.00000
  Pd4 Pd 0.32835 0.68376 0.53562 1.00000
  Se1 Se 0.82922 0.22402 0.77430 1.00000
  Se2 Se 0.17078 0.77598 0.22570 1.00000
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