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Pu(ZnH3)2

Alexandria ALEX

Alex-ID: agm007303637 · Space group: Immm (#71)

Basic Information

Formula
Pu(ZnH3)2
Alex-ID
agm007303637
Elements
3
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
82.63
ų
Cell a
5.9141
Å
Cell b
5.9141
Å
Cell c
5.9141
Å
α angle
145.75
°
β angle
134.29
°
γ angle
58.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu(ZnH3)2
Pu
1.00 · 11.1%
Zn
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2671
eV/atom
Formation energy
0.0312
eV/atom
Corrected total energy
-36.0457
eV
Raw total energy
-36.0457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
7.8822
Total magnetisation
5.0717
μB

Additional Information

Prototype ID

AB2C6_341_spg2

Decomposition

ZnH2 Zn PuH3

Computed at

2024-10-15 10:37:03.490460

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: agm007303637).

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 agm007303637
data_agm007303637
_cell_length_a     5.91414
_cell_length_b     5.91414
_cell_length_c     5.91414
_cell_angle_alpha  145.75315
_cell_angle_beta   134.28717
_cell_angle_gamma  58.34012
_cell_volume       82.62786
_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 0.00000 0.50000 1.00000
  Zn1 Zn 0.82732 0.32732 0.50000 1.00000
  Zn2 Zn 0.17268 0.67268 0.50000 1.00000
  H1 H 0.06929 0.82616 0.24313 1.00000
  H2 H 0.41696 0.17384 0.24313 1.00000
  H3 H 0.93071 0.17384 0.75687 1.00000
  H4 H 0.22412 0.50000 0.72412 1.00000
  H5 H 0.58304 0.82616 0.75687 1.00000
  H6 H 0.77588 0.50000 0.27588 1.00000
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