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Pu(Cu2H3)2

Alexandria ALEX

Alex-ID: agm007337903 · Space group: P1 (#1)

Basic Information

Formula
Pu(Cu2H3)2
Alex-ID
agm007337903
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.18
ų
Cell a
4.8373
Å
Cell b
4.5879
Å
Cell c
5.3510
Å
α angle
88.22
°
β angle
104.48
°
γ angle
117.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(Cu2H3)2
Pu
1.00 · 9.1%
Cu
4.00 · 36.4%
H
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
-0.0450
eV/atom
Corrected total energy
-50.9055
eV
Raw total energy
-50.9055
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0119
eV
DOS at Fermi level
10.6691
Total magnetisation
5.3069
μB

Additional Information

Prototype ID

AB4C6_315_spg1

Decomposition

CuH4 Cu PuH3

Computed at

2025-05-27 01:52:37

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: agm007337903).

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 agm007337903
data_agm007337903
_cell_length_a     4.83733
_cell_length_b     4.58789
_cell_length_c     5.35098
_cell_angle_alpha  88.21729
_cell_angle_beta   104.47582
_cell_angle_gamma  117.82617
_cell_volume       101.17970
_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 0.10582 0.91612 0.83199 1.00000
  Cu1 Cu 0.52278 0.12457 0.43826 1.00000
  Cu2 Cu 0.55703 0.61809 0.17452 1.00000
  Cu3 Cu 0.00160 0.21692 0.26857 1.00000
  Cu4 Cu 0.42462 0.56756 0.63621 1.00000
  H1 H 0.60709 0.45798 0.89712 1.00000
  H2 H 0.14311 0.41794 0.02240 1.00000
  H3 H 0.57424 0.02532 0.15676 1.00000
  H4 H 0.56967 0.96538 0.72139 1.00000
  H5 H 0.98647 0.83787 0.27952 1.00000
  H6 H 0.00752 0.35224 0.57334 1.00000
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