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Pu2Si2H5

Alexandria ALEX

Alex-ID: agm007302076 · Space group: P-1 (#2)

Basic Information

Formula
Pu2Si2H5
Alex-ID
agm007302076
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
94.36
ų
Cell a
3.9730
Å
Cell b
4.2414
Å
Cell c
5.9968
Å
α angle
82.89
°
β angle
70.31
°
γ angle
89.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Si2H5
Pu
2.00 · 22.2%
Si
2.00 · 22.2%
H
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1700
eV/atom
Formation energy
-0.2432
eV/atom
Corrected total energy
-57.8972
eV
Raw total energy
-57.8971
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
16.1708
Total magnetisation
10.5649
μB

Additional Information

Prototype ID

A2B2C5_239_spg12

Decomposition

PuSiH Si PuH3

Computed at

2024-02-09 04:41:46

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: agm007302076).

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 agm007302076
data_agm007302076
_cell_length_a     3.97300
_cell_length_b     4.24136
_cell_length_c     5.99684
_cell_angle_alpha  82.88992
_cell_angle_beta   70.31059
_cell_angle_gamma  89.47601
_cell_volume       94.35516
_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 0.35430 0.76934 0.28907 1.00000
  Pu2 Pu 0.64570 0.23066 0.71093 1.00000
  Si1 Si 0.08534 0.69140 0.82560 1.00000
  Si2 Si 0.91466 0.30860 0.17440 1.00000
  H1 H 0.49810 0.27943 0.11844 1.00000
  H2 H 0.50190 0.72057 0.88156 1.00000
  H3 H 0.25166 0.23152 0.49790 1.00000
  H4 H 0.74834 0.76848 0.50210 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
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