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Pu2Pa(SiPt)2

Alexandria ALEX

Alex-ID: agm024815744 · Space group: R-3m (#166)

Basic Information

Formula
Pu2Pa(SiPt)2
Alex-ID
agm024815744
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
139.93
ų
Cell a
4.2969
Å
Cell b
4.2969
Å
Cell c
9.0969
Å
α angle
76.33
°
β angle
103.67
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu2Pa(SiPt)2
Pu
2.00 · 28.6%
Pa
1.00 · 14.3%
Si
2.00 · 28.6%
Pt
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0682
eV/atom
Formation energy
-0.7226
eV/atom
Corrected total energy
-66.2428
eV
Raw total energy
-66.2428
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
14.2327
Total magnetisation
10.5928
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

PaSiPt PuSiPt Pu3Si PuPaPt2

Computed at

2025-06-27 17:10:46

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: agm024815744).

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 agm024815744
data_agm024815744
_cell_length_a     4.29687
_cell_length_b     4.29687
_cell_length_c     9.09691
_cell_angle_alpha  76.32545
_cell_angle_beta   103.67455
_cell_angle_gamma  119.99734
_cell_volume       139.93445
_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 0.13773 0.86227 0.41046 1.00000
  Pu2 Pu 0.86429 0.13571 0.58955 1.00000
  Pa1 Pa 0.00100 0.99900 0.99999 1.00000
  Si1 Si 0.74270 0.25730 0.22592 1.00000
  Si2 Si 0.25931 0.74069 0.77413 1.00000
  Pt1 Pt 0.60057 0.39943 0.79790 1.00000
  Pt2 Pt 0.40146 0.59854 0.20204 1.00000
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