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Pu2Zn2H5

Alexandria ALEX

Alex-ID: agm007139277 · Space group: Imma (#74)

Basic Information

Formula
Pu2Zn2H5
Alex-ID
agm007139277
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
197.85
ų
Cell a
8.4179
Å
Cell b
8.4179
Å
Cell c
8.4179
Å
α angle
144.21
°
β angle
145.24
°
γ angle
50.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Zn2H5
Pu
4.00 · 22.2%
Zn
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.2433
eV/atom
Formation energy
-0.1545
eV/atom
Corrected total energy
-97.6194
eV
Raw total energy
-97.6194
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
28.9625
Total magnetisation
24.4998
μB

Additional Information

Prototype ID

A2B2C5_221_spg46

Decomposition

Pu2H5 Pu2Zn17 PuH3

Computed at

2024-06-24 12:07:41.102874

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: agm007139277).

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 agm007139277
data_agm007139277
_cell_length_a     8.41787
_cell_length_b     8.41787
_cell_length_c     8.41787
_cell_angle_alpha  144.20883
_cell_angle_beta   145.24462
_cell_angle_gamma  50.74689
_cell_volume       197.85179
_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 0.62578 0.60397 0.97819 1.00000
  Pu2 Pu 0.37422 0.39603 0.02181 1.00000
  Pu3 Pu 0.12578 0.14759 0.02181 1.00000
  Pu4 Pu 0.87422 0.85241 0.97819 1.00000
  Zn1 Zn 0.00000 0.50000 0.50000 1.00000
  Zn2 Zn 0.50000 0.00000 0.50000 1.00000
  Zn3 Zn 0.25000 0.82439 0.57439 1.00000
  Zn4 Zn 0.75000 0.17561 0.42561 1.00000
  H1 H 0.24960 0.74960 0.00000 1.00000
  H2 H 0.25040 0.25040 0.50000 1.00000
  H3 H 0.74960 0.74960 0.50000 1.00000
  H4 H 0.75040 0.25040 0.00000 1.00000
  H5 H 0.12643 0.62904 0.50260 1.00000
  H6 H 0.87357 0.37096 0.49740 1.00000
  H7 H 0.62643 0.12383 0.49740 1.00000
  H8 H 0.37357 0.87617 0.50260 1.00000
  H9 H 0.00000 0.50000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.50000 1.00000
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