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PuSi(H4Pd)2

Alexandria ALEX

Alex-ID: agm007455015 · Space group: P1 (#1)

Basic Information

Formula
PuSi(H4Pd)2
Alex-ID
agm007455015
Elements
4
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
112.47
ų
Cell a
4.5717
Å
Cell b
4.3964
Å
Cell c
6.6840
Å
α angle
70.18
°
β angle
80.17
°
γ angle
62.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSi(H4Pd)2
Pu
1.00 · 8.3%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2027
eV/atom
Formation energy
-0.1483
eV/atom
Corrected total energy
-57.8382
eV
Raw total energy
-57.8382
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
10.4374
Total magnetisation
5.7232
μB

Additional Information

Prototype ID

ABC2D8_1002_spg12

Decomposition

PuH3 SiH20 SiPd3 SiPd2

Computed at

2025-04-28 18:40:24

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: agm007455015).

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 agm007455015
data_agm007455015
_cell_length_a     4.57169
_cell_length_b     4.39637
_cell_length_c     6.68402
_cell_angle_alpha  70.18405
_cell_angle_beta   80.17344
_cell_angle_gamma  62.88062
_cell_volume       112.47033
_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 0.44873 0.11660 0.46694 1.00000
  Si1 Si 0.96575 0.93990 0.82136 1.00000
  H1 H 0.95377 0.96750 0.58083 1.00000
  H2 H 0.22294 0.24580 0.14034 1.00000
  H3 H 0.92078 0.19085 0.33425 1.00000
  H4 H 0.64264 0.48135 0.01924 1.00000
  H5 H 0.45692 0.71055 0.29965 1.00000
  H6 H 0.51020 0.51089 0.64164 1.00000
  H7 H 0.97508 0.70884 0.34667 1.00000
  H8 H 0.15860 0.17870 0.78238 1.00000
  Pd1 Pd 0.81979 0.60333 0.16318 1.00000
  Pd2 Pd 0.42480 0.34569 0.90351 1.00000
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