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Pu2PaSi

Alexandria ALEX

Alex-ID: agm005684142 · Space group: Imm2 (#44)

Basic Information

Formula
Pu2PaSi
Alex-ID
agm005684142
Elements
3
Sites
8
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
181.21
ų
Cell a
3.0016
Å
Cell b
7.2859
Å
Cell c
8.2861
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2PaSi
Pu
4.00 · 50.0%
Pa
2.00 · 25.0%
Si
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3620
eV/atom
Formation energy
0.0632
eV/atom
Corrected total energy
-86.6657
eV
Raw total energy
-86.6657
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
19.6221
Total magnetisation
21.7116
μB

Additional Information

Prototype ID

ABC2_5791_spg8

Decomposition

PuPaSi Pu

Computed at

2023-07-13 13:22:18.254417

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: agm005684142).

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 agm005684142
data_agm005684142
_cell_length_a     3.00160
_cell_length_b     7.28589
_cell_length_c     8.28607
_cell_angle_alpha  90.00178
_cell_angle_beta   90.00356
_cell_angle_gamma  90.00002
_cell_volume       181.21080
_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 0.29901 0.61491 0.84608 1.00000
  Pu2 Pu 0.29904 0.61483 0.43788 1.00000
  Pu3 Pu 0.79900 0.11486 0.34614 1.00000
  Pu4 Pu 0.79902 0.11489 0.93796 1.00000
  Pa1 Pa 0.79902 0.92676 0.64205 1.00000
  Pa2 Pa 0.29902 0.42676 0.14195 1.00000
  Si1 Si 0.79902 0.77686 0.14197 1.00000
  Si2 Si 0.29901 0.27686 0.64208 1.00000
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