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Pu(Cu2H3)2

Alexandria ALEX

Alex-ID: agm006758488 · Space group: P1 (#1)

Basic Information

Formula
Pu(Cu2H3)2
Alex-ID
agm006758488
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
99.90
ų
Cell a
4.2046
Å
Cell b
4.1998
Å
Cell c
5.6655
Å
α angle
92.46
°
β angle
90.49
°
γ angle
91.74
°

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
0.1345
eV/atom
Formation energy
-0.0497
eV/atom
Corrected total energy
-50.9564
eV
Raw total energy
-50.9563
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
10.6801
Total magnetisation
5.5591
μB

Additional Information

Prototype ID

AB4C6_332_spg1

Decomposition

CuH4 Cu PuH3

Computed at

2025-05-27 18:39:53

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: agm006758488).

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 agm006758488
data_agm006758488
_cell_length_a     4.20456
_cell_length_b     4.19985
_cell_length_c     5.66549
_cell_angle_alpha  92.45556
_cell_angle_beta   90.49481
_cell_angle_gamma  91.74457
_cell_volume       99.90089
_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 0.50171 0.49714 0.59111 1.00000
  Cu1 Cu 0.97576 0.96574 0.81101 1.00000
  Cu2 Cu 0.00668 0.48521 0.09146 1.00000
  Cu3 Cu 0.46968 0.00617 0.08954 1.00000
  Cu4 Cu 0.97766 0.00519 0.35946 1.00000
  H1 H 0.71934 0.28079 0.24785 1.00000
  H2 H 0.25613 0.74353 0.26923 1.00000
  H3 H 0.70184 0.01133 0.59106 1.00000
  H4 H 0.69535 0.72027 0.95561 1.00000
  H5 H 0.01297 0.61336 0.65845 1.00000
  H6 H 0.25342 0.24181 0.90575 1.00000
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