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Pu3Cu2Si7

Alexandria ALEX

Alex-ID: agm101899014 · Space group: R-3m (#166)

Basic Information

Formula
Pu3Cu2Si7
Alex-ID
agm101899014
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
194.42
ų
Cell a
8.9178
Å
Cell b
8.9178
Å
Cell c
8.9178
Å
α angle
33.69
°
β angle
33.69
°
γ angle
33.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Cu2Si7
Pu
3.00 · 25.0%
Cu
2.00 · 16.7%
Si
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1482
eV/atom
Formation energy
-0.2467
eV/atom
Corrected total energy
-92.2368
eV
Raw total energy
-92.2368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
22.5546
Total magnetisation
15.8680
μB

Additional Information

Prototype ID

A2B3C7_3_spg166

Decomposition

PuSi2 Pu(CuSi)2 Si

Computed at

2025-05-17 13:10:43

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: agm101899014).

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 agm101899014
data_agm101899014
_cell_length_a     8.91778
_cell_length_b     8.91778
_cell_length_c     8.91778
_cell_angle_alpha  33.69050
_cell_angle_beta   33.69050
_cell_angle_gamma  33.69050
_cell_volume       194.41720
_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 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.85923 0.85923 0.85923 1.00000
  Pu3 Pu 0.14077 0.14077 0.14077 1.00000
  Cu1 Cu 0.66561 0.66561 0.66561 1.00000
  Cu2 Cu 0.33439 0.33439 0.33439 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.41781 0.41781 0.92363 1.00000
  Si3 Si 0.92363 0.41781 0.41781 1.00000
  Si4 Si 0.41781 0.92363 0.41781 1.00000
  Si5 Si 0.58219 0.58219 0.07637 1.00000
  Si6 Si 0.58219 0.07637 0.58219 1.00000
  Si7 Si 0.07637 0.58219 0.58219 1.00000
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