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Pu6Fe16Si7C

Alexandria ALEX

Alex-ID: agm009010871 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pu6Fe16Si7C
Alex-ID
agm009010871
Elements
4
Sites
30
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
408.50
ų
Cell a
8.3286
Å
Cell b
8.3286
Å
Cell c
8.3286
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6Fe16Si7C
Pu
6.00 · 20.0%
Fe
16.00 · 53.3%
Si
7.00 · 23.3%
C
1.00 · 3.3%

Energy & Stability

Energy above hull
0.0084
eV/atom
Formation energy
-0.3462
eV/atom
Corrected total energy
-278.9664
eV
Raw total energy
-278.9664
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
43.9990
Total magnetisation
3.8838
μB

Additional Information

Prototype ID

AB6C7D16_3_spg225

Decomposition

Pu(FeSi)2 PuFe2SiC Fe3Si Pu3(Fe3Si)2

Computed at

2024-09-25 23:50:28.339060

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: agm009010871).

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 agm009010871
data_agm009010871
_cell_length_a     8.32856
_cell_length_b     8.32856
_cell_length_c     8.32856
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       408.50200
_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 0.20928 0.79072 0.20928 1.00000
  Pu2 Pu 0.20928 0.79072 0.79072 1.00000
  Pu3 Pu 0.79072 0.20928 0.79072 1.00000
  Pu4 Pu 0.20928 0.20928 0.79072 1.00000
  Pu5 Pu 0.79072 0.79072 0.20928 1.00000
  Pu6 Pu 0.79072 0.20928 0.20928 1.00000
  Fe1 Fe 0.87189 0.37604 0.37604 1.00000
  Fe2 Fe 0.82684 0.82684 0.82684 1.00000
  Fe3 Fe 0.82684 0.82684 0.51949 1.00000
  Fe4 Fe 0.17316 0.17316 0.48051 1.00000
  Fe5 Fe 0.51949 0.82684 0.82684 1.00000
  Fe6 Fe 0.82684 0.51949 0.82684 1.00000
  Fe7 Fe 0.17316 0.48051 0.17316 1.00000
  Fe8 Fe 0.62396 0.62396 0.12811 1.00000
  Fe9 Fe 0.48051 0.17316 0.17316 1.00000
  Fe10 Fe 0.62396 0.62396 0.62396 1.00000
  Fe11 Fe 0.37604 0.37604 0.87189 1.00000
  Fe12 Fe 0.12811 0.62396 0.62396 1.00000
  Fe13 Fe 0.62396 0.12811 0.62396 1.00000
  Fe14 Fe 0.17316 0.17316 0.17316 1.00000
  Fe15 Fe 0.37604 0.37604 0.37604 1.00000
  Fe16 Fe 0.37604 0.87189 0.37604 1.00000
  Si1 Si 0.50000 0.00000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.50000 1.00000
  Si3 Si 0.00000 0.50000 0.50000 1.00000
  Si4 Si 0.00000 0.50000 0.00000 1.00000
  Si5 Si 0.50000 0.50000 0.00000 1.00000
  Si6 Si 0.50000 0.00000 0.00000 1.00000
  Si7 Si 0.00000 0.00000 0.50000 1.00000
  C1 C 0.00000 0.00000 0.00000 1.00000
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