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Pu(CuH2)6

Alexandria ALEX

Alex-ID: agm007351783 · Space group: R-3 (#148)

Basic Information

Formula
Pu(CuH2)6
Alex-ID
agm007351783
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
154.51
ų
Cell a
5.7512
Å
Cell b
5.7512
Å
Cell c
5.7512
Å
α angle
107.87
°
β angle
107.87
°
γ angle
107.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuH2)6
Pu
1.00 · 5.3%
Cu
6.00 · 31.6%
H
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
0.0366
eV/atom
Corrected total energy
-77.4729
eV
Raw total energy
-77.4729
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.9183
Total magnetisation
-5.5055
μB

Additional Information

Prototype ID

AB6C12_43_spg148

Decomposition

CuH4 Cu PuH3

Computed at

2024-08-07 17:53:09.197804

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: agm007351783).

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 agm007351783
data_agm007351783
_cell_length_a     5.75117
_cell_length_b     5.75117
_cell_length_c     5.75117
_cell_angle_alpha  107.86936
_cell_angle_beta   107.86936
_cell_angle_gamma  107.86936
_cell_volume       154.51108
_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 0.26159 0.40457 0.79948 1.00000
  Cu2 Cu 0.59543 0.20052 0.73841 1.00000
  Cu3 Cu 0.20052 0.73841 0.59543 1.00000
  Cu4 Cu 0.73841 0.59543 0.20052 1.00000
  Cu5 Cu 0.40457 0.79948 0.26159 1.00000
  Cu6 Cu 0.79948 0.26159 0.40457 1.00000
  H1 H 0.47264 0.14617 0.37882 1.00000
  H2 H 0.14617 0.37882 0.47264 1.00000
  H3 H 0.37882 0.47264 0.14617 1.00000
  H4 H 0.52736 0.85383 0.62118 1.00000
  H5 H 0.85383 0.62118 0.52736 1.00000
  H6 H 0.62118 0.52736 0.85383 1.00000
  H7 H 0.24113 0.07433 0.74145 1.00000
  H8 H 0.25855 0.75887 0.92567 1.00000
  H9 H 0.92567 0.25855 0.75887 1.00000
  H10 H 0.75887 0.92567 0.25855 1.00000
  H11 H 0.74145 0.24113 0.07433 1.00000
  H12 H 0.07433 0.74145 0.24113 1.00000
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