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Pu(CuH2)2

Alexandria ALEX

Alex-ID: agm007291296 · Space group: I4_1/a (#88)

Basic Information

Formula
Pu(CuH2)2
Alex-ID
agm007291296
Elements
3
Sites
14
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
131.05
ų
Cell a
5.7656
Å
Cell b
5.7656
Å
Cell c
5.7656
Å
α angle
122.05
°
β angle
122.05
°
γ angle
86.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(CuH2)2
Pu
2.00 · 14.3%
Cu
4.00 · 28.6%
H
8.00 · 57.1%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-0.1046
eV/atom
Corrected total energy
-72.6858
eV
Raw total energy
-72.6858
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.0268
Total magnetisation
11.3313
μB

Additional Information

Prototype ID

AB2C4_50_spg141

Decomposition

CuH4 Cu PuH3

Computed at

2024-10-22 07:48:03.117637

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: agm007291296).

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 agm007291296
data_agm007291296
_cell_length_a     5.76560
_cell_length_b     5.76560
_cell_length_c     5.76560
_cell_angle_alpha  122.05267
_cell_angle_beta   122.05267
_cell_angle_gamma  86.47998
_cell_volume       131.05089
_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 0.75000 0.25000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.37500 0.62500 0.75000 1.00000
  Cu2 Cu 0.37500 0.62500 0.25000 1.00000
  Cu3 Cu 0.87500 0.62500 0.25000 1.00000
  Cu4 Cu 0.37500 0.12500 0.75000 1.00000
  H1 H 0.00631 0.95302 0.36940 1.00000
  H2 H 0.74369 0.29698 0.13060 1.00000
  H3 H 0.36309 0.99369 0.94671 1.00000
  H4 H 0.58362 0.63691 0.63060 1.00000
  H5 H 0.04698 0.41638 0.05329 1.00000
  H6 H 0.38691 0.25631 0.55329 1.00000
  H7 H 0.16638 0.61309 0.86940 1.00000
  H8 H 0.70302 0.83362 0.44671 1.00000
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