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PuPaSi2

Alexandria ALEX

Alex-ID: agm005650103 · Space group: Pmc2_1 (#26)

Alexandria Database API

Basic Information

Formula
PuPaSi2
Alex-ID
agm005650103
Elements
3
Sites
8
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
170.40
ų
Cell a
3.7966
Å
Cell b
5.6688
Å
Cell c
7.9175
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuPaSi2
Pu
2.00 · 25.0%
Pa
2.00 · 25.0%
Si
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0154
eV/atom
Formation energy
-0.4623
eV/atom
Corrected total energy
-73.0520
eV
Raw total energy
-73.0519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0051
eV
DOS at Fermi level
16.4516
Total magnetisation
12.9541
μB

Additional Information

Prototype ID

ABC2_538_spg26

Decomposition

Pu(PaSi)2 Pa5Si4 Pu3Si4

Computed at

2023-07-13 12:15:03.074267

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: agm005650103).

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 agm005650103
data_agm005650103
_cell_length_a     3.79655
_cell_length_b     5.66885
_cell_length_c     7.91749
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.40070
_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 0.50000 0.35975 0.32160 1.00000
  Pu2 Pu 0.50000 0.64025 0.82160 1.00000
  Pa1 Pa 0.00000 0.13645 0.67934 1.00000
  Pa2 Pa 0.00000 0.86355 0.17934 1.00000
  Si1 Si 0.00000 0.62697 0.53522 1.00000
  Si2 Si 0.00000 0.37303 0.03522 1.00000
  Si3 Si 0.50000 0.87659 0.46383 1.00000
  Si4 Si 0.50000 0.12341 0.96383 1.00000
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