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PuZn(CuH2)4

Alexandria ALEX

Alex-ID: agm007017846 · Space group: Cm (#8)

Basic Information

Formula
PuZn(CuH2)4
Alex-ID
agm007017846
Elements
4
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
130.36
ų
Cell a
5.0098
Å
Cell b
5.0098
Å
Cell c
6.9231
Å
α angle
64.71
°
β angle
115.29
°
γ angle
120.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuZn(CuH2)4
Pu
1.00 · 7.1%
Zn
1.00 · 7.1%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1743
eV/atom
Formation energy
0.0166
eV/atom
Corrected total energy
-57.9357
eV
Raw total energy
-57.9357
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0141
eV
DOS at Fermi level
10.0395
Total magnetisation
-5.5250
μB

Additional Information

Prototype ID

ABC4D8_86_spg160

Decomposition

Zn8Cu5 PuH3 Cu CuH4

Computed at

2025-05-27 07:14:49

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: agm007017846).

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 agm007017846
data_agm007017846
_cell_length_a     5.00980
_cell_length_b     5.00980
_cell_length_c     6.92308
_cell_angle_alpha  64.71096
_cell_angle_beta   115.28904
_cell_angle_gamma  120.47849
_cell_volume       130.36080
_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 0.66424 0.33576 0.98289 1.00000
  Zn1 Zn 0.07449 0.92551 0.22039 1.00000
  Cu1 Cu 0.44566 0.55434 0.22851 1.00000
  Cu2 Cu 0.00742 0.48952 0.57708 1.00000
  Cu3 Cu 0.51048 0.99258 0.57708 1.00000
  Cu4 Cu 0.99732 0.00268 0.53989 1.00000
  H1 H 0.72004 0.76191 0.69107 1.00000
  H2 H 0.23809 0.27996 0.69107 1.00000
  H3 H 0.72032 0.27968 0.70919 1.00000
  H4 H 0.77047 0.22953 0.38735 1.00000
  H5 H 0.19069 0.32347 0.04099 1.00000
  H6 H 0.67653 0.80931 0.04099 1.00000
  H7 H 0.21690 0.78310 0.10556 1.00000
  H8 H 0.21893 0.78107 0.71004 1.00000
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