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PuCu5H7

Alexandria ALEX

Alex-ID: agm007346534 · Space group: Cm (#8)

Basic Information

Formula
PuCu5H7
Alex-ID
agm007346534
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
118.90
ų
Cell a
5.2197
Å
Cell b
5.2219
Å
Cell c
5.6136
Å
α angle
104.61
°
β angle
104.04
°
γ angle
117.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuCu5H7
Pu
1.00 · 7.7%
Cu
5.00 · 38.5%
H
7.00 · 53.8%

Energy & Stability

Energy above hull
0.1325
eV/atom
Formation energy
-0.0255
eV/atom
Corrected total energy
-58.1419
eV
Raw total energy
-58.1419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
10.8565
Total magnetisation
5.6867
μB

Additional Information

Prototype ID

AB5C7_70_spg216

Decomposition

CuH4 Cu PuH3

Computed at

2024-10-22 10:37:55.969915

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: agm007346534).

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 agm007346534
data_agm007346534
_cell_length_a     5.21974
_cell_length_b     5.22192
_cell_length_c     5.61363
_cell_angle_alpha  104.60724
_cell_angle_beta   104.04483
_cell_angle_gamma  117.74552
_cell_volume       118.89551
_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 0.84149 0.81581 0.96510 1.00000
  Cu1 Cu 0.55759 0.48714 0.35430 1.00000
  Cu2 Cu 0.17902 0.11568 0.60156 1.00000
  Cu3 Cu 0.58613 0.02714 0.42904 1.00000
  Cu4 Cu 0.09440 0.53570 0.43080 1.00000
  Cu5 Cu 0.17914 0.49300 0.97945 1.00000
  H1 H 0.88059 0.37829 0.06746 1.00000
  H2 H 0.38286 0.87917 0.06687 1.00000
  H3 H 0.53832 0.31004 0.59073 1.00000
  H4 H 0.50287 0.76577 0.57669 1.00000
  H5 H 0.36328 0.30214 0.97371 1.00000
  H6 H 0.92310 0.14490 0.37528 1.00000
  H7 H 0.97122 0.74522 0.58902 1.00000
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