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Pu6InSi8

Alexandria ALEX

Alex-ID: agm072674232 · Space group: P-1 (#2)

Basic Information

Formula
Pu6InSi8
Alex-ID
agm072674232
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
315.49
ų
Cell a
7.2325
Å
Cell b
7.1860
Å
Cell c
7.3497
Å
α angle
68.36
°
β angle
67.46
°
γ angle
67.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6InSi8
Pu
6.00 · 40.0%
In
1.00 · 6.7%
Si
8.00 · 53.3%

Energy & Stability

Energy above hull
0.2084
eV/atom
Formation energy
-0.2350
eV/atom
Corrected total energy
-135.6708
eV
Raw total energy
-135.6708
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
37.2613
Total magnetisation
11.6428
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Pu3Si4 PuIn3 PuSi2

Computed at

2024-10-07 08:45:13.248310

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: agm072674232).

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 agm072674232
data_agm072674232
_cell_length_a     7.23252
_cell_length_b     7.18600
_cell_length_c     7.34966
_cell_angle_alpha  68.35985
_cell_angle_beta   67.45958
_cell_angle_gamma  67.93523
_cell_volume       315.48910
_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 0.35379 0.82877 0.59928 1.00000
  Pu2 Pu 0.82849 0.59791 0.35368 1.00000
  Pu3 Pu 0.60270 0.35351 0.84105 1.00000
  Pu4 Pu 0.64621 0.17123 0.40072 1.00000
  Pu5 Pu 0.17151 0.40209 0.64632 1.00000
  Pu6 Pu 0.39730 0.64649 0.15895 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.72937 0.72710 0.72340 1.00000
  Si2 Si 0.27063 0.27290 0.27660 1.00000
  Si3 Si 0.97570 0.15361 0.55166 1.00000
  Si4 Si 0.15635 0.53974 0.98036 1.00000
  Si5 Si 0.54302 0.97480 0.15624 1.00000
  Si6 Si 0.02430 0.84639 0.44834 1.00000
  Si7 Si 0.84365 0.46026 0.01964 1.00000
  Si8 Si 0.45698 0.02520 0.84376 1.00000
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