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PuSi2

Alexandria ALEX

Alex-ID: agm010173322 · Space group: C2/m (#12)

Basic Information

Formula
PuSi2
Alex-ID
agm010173322
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
119.73
ų
Cell a
5.6248
Å
Cell b
5.6248
Å
Cell c
6.0725
Å
α angle
76.16
°
β angle
76.16
°
γ angle
40.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSi2
Pu
2.00 · 33.3%
Si
4.00 · 66.7%

Energy & Stability

Energy above hull
0.1140
eV/atom
Formation energy
-0.3502
eV/atom
Corrected total energy
-52.4570
eV
Raw total energy
-52.4570
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
16.6673
Total magnetisation
11.2163
μB

Additional Information

Prototype ID

AB2_2371_spg12

Decomposition

PuSi2

Computed at

2024-04-24 00:46:49.862017

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: agm010173322).

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 agm010173322
data_agm010173322
_cell_length_a     5.62479
_cell_length_b     5.62479
_cell_length_c     6.07254
_cell_angle_alpha  76.16326
_cell_angle_beta   76.16326
_cell_angle_gamma  40.12365
_cell_volume       119.73243
_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 0.17436 0.17436 0.77675 1.00000
  Pu2 Pu 0.82564 0.82564 0.22325 1.00000
  Si1 Si 0.55955 0.55955 0.14076 1.00000
  Si2 Si 0.90199 0.90199 0.65764 1.00000
  Si3 Si 0.09801 0.09801 0.34236 1.00000
  Si4 Si 0.44045 0.44045 0.85924 1.00000
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