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PuCu5H6

Alexandria ALEX

Alex-ID: agm007346449 · Space group: P-1 (#2)

Basic Information

Formula
PuCu5H6
Alex-ID
agm007346449
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
113.65
ų
Cell a
4.3753
Å
Cell b
5.0216
Å
Cell c
5.6722
Å
α angle
100.82
°
β angle
68.46
°
γ angle
90.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCu5H6
Pu
1.00 · 8.3%
Cu
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1841
eV/atom
Formation energy
0.0154
eV/atom
Corrected total energy
-54.3857
eV
Raw total energy
-54.3857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
11.6131
Total magnetisation
5.4856
μB

Additional Information

Prototype ID

AB5C6_123_spg12

Decomposition

CuH4 Cu PuH3

Computed at

2025-05-27 18:46:14

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: agm007346449).

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 agm007346449
data_agm007346449
_cell_length_a     4.37532
_cell_length_b     5.02156
_cell_length_c     5.67217
_cell_angle_alpha  100.82218
_cell_angle_beta   68.45958
_cell_angle_gamma  90.81209
_cell_volume       113.65243
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.21644 0.35228 0.51330 1.00000
  Cu2 Cu 0.33979 0.85726 0.37736 1.00000
  Cu3 Cu 0.50000 0.50000 0.00000 1.00000
  Cu4 Cu 0.66021 0.14274 0.62264 1.00000
  Cu5 Cu 0.78356 0.64772 0.48670 1.00000
  H1 H 0.87932 0.30653 0.39171 1.00000
  H2 H 0.70813 0.64510 0.19046 1.00000
  H3 H 0.59438 0.88962 0.79086 1.00000
  H4 H 0.40562 0.11038 0.20914 1.00000
  H5 H 0.29187 0.35490 0.80954 1.00000
  H6 H 0.12068 0.69347 0.60829 1.00000
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