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Pu3SiPt3

Alexandria ALEX

Alex-ID: agm045797956 · Space group: Cmcm (#63)

Basic Information

Formula
Pu3SiPt3
Alex-ID
agm045797956
Elements
3
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
297.97
ų
Cell a
5.6760
Å
Cell b
5.6760
Å
Cell c
13.7515
Å
α angle
90.00
°
β angle
90.00
°
γ angle
137.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3SiPt3
Pu
6.00 · 42.9%
Si
2.00 · 14.3%
Pt
6.00 · 42.9%

Energy & Stability

Energy above hull
0.0660
eV/atom
Formation energy
-0.7359
eV/atom
Corrected total energy
-143.6686
eV
Raw total energy
-143.6685
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
55.9471
Total magnetisation
32.7164
μB

Additional Information

Prototype ID

AB3C3_2440_spg63

Decomposition

PuSiPt PuPt

Computed at

2024-11-27 20:55:03.503642

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: agm045797956).

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 agm045797956
data_agm045797956
_cell_length_a     5.67598
_cell_length_b     5.67598
_cell_length_c     13.75146
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.73437
_cell_volume       297.96587
_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 0.78285 0.21715 0.89940 1.00000
  Pu2 Pu 0.21715 0.78285 0.10060 1.00000
  Pu3 Pu 0.78285 0.21715 0.60060 1.00000
  Pu4 Pu 0.21715 0.78285 0.39940 1.00000
  Pu5 Pu 0.49977 0.50023 0.75000 1.00000
  Pu6 Pu 0.50023 0.49977 0.25000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Pt1 Pt 0.06577 0.93423 0.90899 1.00000
  Pt2 Pt 0.93423 0.06577 0.09101 1.00000
  Pt3 Pt 0.06577 0.93423 0.59101 1.00000
  Pt4 Pt 0.93423 0.06577 0.40899 1.00000
  Pt5 Pt 0.22453 0.77547 0.75000 1.00000
  Pt6 Pt 0.77547 0.22453 0.25000 1.00000
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