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Pu3Cu2H

Alexandria ALEX

Alex-ID: agm006425834 · Space group: P-1 (#2)

Basic Information

Formula
Pu3Cu2H
Alex-ID
agm006425834
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
235.65
ų
Cell a
5.9598
Å
Cell b
5.6604
Å
Cell c
7.9938
Å
α angle
81.43
°
β angle
63.38
°
γ angle
78.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cu2H
Pu
6.00 · 50.0%
Cu
4.00 · 33.3%
H
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1836
eV/atom
Formation energy
0.0692
eV/atom
Corrected total energy
-108.2799
eV
Raw total energy
-108.2799
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
44.3173
Total magnetisation
36.7332
μB

Additional Information

Prototype ID

AB2C3_4587_spg2

Decomposition

PuCu2 Pu2H5 Pu

Computed at

2024-03-04 09:50:05.047169

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: agm006425834).

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 agm006425834
data_agm006425834
_cell_length_a     5.95985
_cell_length_b     5.66044
_cell_length_c     7.99378
_cell_angle_alpha  81.43495
_cell_angle_beta   63.38465
_cell_angle_gamma  78.41880
_cell_volume       235.65193
_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 0.74872 0.48949 0.25126 1.00000
  Pu2 Pu 0.25128 0.51051 0.74874 1.00000
  Pu3 Pu 0.20468 0.94051 0.06772 1.00000
  Pu4 Pu 0.29529 0.05795 0.43087 1.00000
  Pu5 Pu 0.70471 0.94205 0.56913 1.00000
  Pu6 Pu 0.79532 0.05949 0.93228 1.00000
  Cu1 Cu 0.82268 0.40028 0.60875 1.00000
  Cu2 Cu 0.32107 0.39968 0.10583 1.00000
  Cu3 Cu 0.67893 0.60032 0.89417 1.00000
  Cu4 Cu 0.17732 0.59972 0.39125 1.00000
  H1 H 0.25038 0.95212 0.74970 1.00000
  H2 H 0.74962 0.04788 0.25030 1.00000
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