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Pu8SiH4

Alexandria ALEX

Alex-ID: agm097335455 · Space group: Pm (#6)

Basic Information

Formula
Pu8SiH4
Alex-ID
agm097335455
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
205.05
ų
Cell a
3.7801
Å
Cell b
7.9346
Å
Cell c
7.9569
Å
α angle
59.23
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu8SiH4
Pu
8.00 · 61.5%
Si
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-0.1178
eV/atom
Corrected total energy
-134.5683
eV
Raw total energy
-134.5683
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
32.7521
Total magnetisation
-5.5833
μB

Additional Information

Prototype ID

AB4C8_2117_spg6

Decomposition

Pu3Si Pu2H5 Pu

Computed at

2025-06-16 01:20:43

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: agm097335455).

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 agm097335455
data_agm097335455
_cell_length_a     3.78006
_cell_length_b     7.93457
_cell_length_c     7.95695
_cell_angle_alpha  59.22520
_cell_angle_beta   89.99210
_cell_angle_gamma  89.99351
_cell_volume       205.04799
_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 0.69230 0.18310 0.12403 1.00000
  Pu2 Pu 0.69240 0.62802 0.29819 1.00000
  Pu3 Pu 0.69233 0.68329 0.58249 1.00000
  Pu4 Pu 0.69234 0.10292 0.67783 1.00000
  Pu5 Pu 0.19233 0.89325 0.45046 1.00000
  Pu6 Pu 0.19221 0.30091 0.24540 1.00000
  Pu7 Pu 0.19230 0.42843 0.74328 1.00000
  Pu8 Pu 0.69217 0.72477 0.88003 1.00000
  Si1 Si 0.19236 0.94577 0.03088 1.00000
  H1 H 0.69231 0.27550 0.81684 1.00000
  H2 H 0.19219 0.54475 0.94514 1.00000
  H3 H 0.19246 0.36667 0.48884 1.00000
  H4 H 0.19230 0.92264 0.71659 1.00000
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