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Pu(CuH2)4

Alexandria ALEX

Alex-ID: agm007338846 · Space group: C2/m (#12)

Basic Information

Formula
Pu(CuH2)4
Alex-ID
agm007338846
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
132.30
ų
Cell a
6.5870
Å
Cell b
6.5870
Å
Cell c
5.7016
Å
α angle
57.11
°
β angle
57.11
°
γ angle
41.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuH2)4
Pu
1.00 · 7.7%
Cu
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1711
eV/atom
Formation energy
0.0107
eV/atom
Corrected total energy
-56.7504
eV
Raw total energy
-56.7504
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
9.3726
Total magnetisation
5.2908
μB

Additional Information

Prototype ID

AB4C8_153_spg12

Decomposition

CuH4 Cu PuH3

Computed at

2024-02-10 17:46:49

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: agm007338846).

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 agm007338846
data_agm007338846
_cell_length_a     6.58699
_cell_length_b     6.58699
_cell_length_c     5.70161
_cell_angle_alpha  57.11388
_cell_angle_beta   57.11388
_cell_angle_gamma  41.02302
_cell_volume       132.30410
_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 0.50000 0.50000 0.00000 1.00000
  Cu1 Cu 0.24975 0.75025 0.50000 1.00000
  Cu2 Cu 0.75025 0.24975 0.50000 1.00000
  Cu3 Cu 0.19955 0.19955 0.53467 1.00000
  Cu4 Cu 0.80045 0.80045 0.46533 1.00000
  H1 H 0.46558 0.93982 0.73911 1.00000
  H2 H 0.93982 0.46558 0.73911 1.00000
  H3 H 0.40065 0.40065 0.76016 1.00000
  H4 H 0.02452 0.02452 0.70110 1.00000
  H5 H 0.97548 0.97548 0.29890 1.00000
  H6 H 0.59935 0.59935 0.23984 1.00000
  H7 H 0.06018 0.53442 0.26089 1.00000
  H8 H 0.53442 0.06018 0.26089 1.00000
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