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PuH6Pd2Rh

Alexandria ALEX

Alex-ID: agm007963301 · Space group: C2/c (#15)

Basic Information

Formula
PuH6Pd2Rh
Alex-ID
agm007963301
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
189.06
ų
Cell a
5.9836
Å
Cell b
5.9836
Å
Cell c
5.4594
Å
α angle
80.97
°
β angle
80.97
°
γ angle
95.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuH6Pd2Rh
Pu
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%
Rh
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0466
eV/atom
Formation energy
-0.2698
eV/atom
Corrected total energy
-108.4102
eV
Raw total energy
-108.4102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0033
eV
DOS at Fermi level
33.5192
Total magnetisation
10.3899
μB

Additional Information

Prototype ID

ABC2D6_417_spg15

Decomposition

PuH4Rh HPd

Computed at

2024-08-25 00:11:39.182506

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: agm007963301).

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 agm007963301
data_agm007963301
_cell_length_a     5.98362
_cell_length_b     5.98362
_cell_length_c     5.45943
_cell_angle_alpha  80.96907
_cell_angle_beta   80.96907
_cell_angle_gamma  95.79494
_cell_volume       189.06415
_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 0.80421 0.19579 0.75000 1.00000
  Pu2 Pu 0.19579 0.80421 0.25000 1.00000
  H1 H 0.45035 0.85294 0.83863 1.00000
  H2 H 0.14706 0.54965 0.66137 1.00000
  H3 H 0.54965 0.14706 0.16137 1.00000
  H4 H 0.85294 0.45035 0.33863 1.00000
  H5 H 0.14599 0.12980 0.94711 1.00000
  H6 H 0.87020 0.85401 0.55289 1.00000
  H7 H 0.85401 0.87020 0.05289 1.00000
  H8 H 0.12980 0.14599 0.44711 1.00000
  H9 H 0.48746 0.34038 0.59057 1.00000
  H10 H 0.65962 0.51254 0.90943 1.00000
  H11 H 0.51254 0.65962 0.40943 1.00000
  H12 H 0.34038 0.48746 0.09057 1.00000
  Pd1 Pd 0.06144 0.30832 0.17413 1.00000
  Pd2 Pd 0.69168 0.93856 0.32587 1.00000
  Pd3 Pd 0.93856 0.69168 0.82587 1.00000
  Pd4 Pd 0.30832 0.06144 0.67413 1.00000
  Rh1 Rh 0.41980 0.58020 0.75000 1.00000
  Rh2 Rh 0.58020 0.41980 0.25000 1.00000
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