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Pu7In(Si3Ni)4

Alexandria ALEX

Alex-ID: agm021424820 · Space group: P4/m (#83)

Alexandria Database API

Basic Information

Formula
Pu7In(Si3Ni)4
Alex-ID
agm021424820
Elements
4
Sites
24
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
421.90
ų
Cell a
10.0485
Å
Cell b
10.0485
Å
Cell c
4.1784
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu7In(Si3Ni)4
Pu
7.00 · 29.2%
In
1.00 · 4.2%
Si
12.00 · 50.0%
Ni
4.00 · 16.7%

Energy & Stability

Energy above hull
0.0525
eV/atom
Formation energy
-0.5097
eV/atom
Corrected total energy
-203.5372
eV
Raw total energy
-203.5372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
54.5504
Total magnetisation
36.2435
μB

Additional Information

Prototype ID

AB4C7D12_7_spg83

Decomposition

PuSi2Ni PuIn3 PuSi2 Pu3Si4

Computed at

2024-10-15 19:26:40.944942

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: agm021424820).

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 agm021424820
data_agm021424820
_cell_length_a     10.04849
_cell_length_b     10.04849
_cell_length_c     4.17838
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       421.90030
_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 0.32453 0.68224 0.50000 1.00000
  Pu2 Pu 0.67547 0.31776 0.50000 1.00000
  Pu3 Pu 0.31776 0.32453 0.50000 1.00000
  Pu4 Pu 0.68224 0.67547 0.50000 1.00000
  Pu5 Pu 0.00000 0.00000 0.00000 1.00000
  Pu6 Pu 0.00000 0.50000 0.50000 1.00000
  Pu7 Pu 0.50000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  Si1 Si 0.20979 0.51004 0.00000 1.00000
  Si2 Si 0.79021 0.48996 0.00000 1.00000
  Si3 Si 0.48996 0.20979 0.00000 1.00000
  Si4 Si 0.51004 0.79021 0.00000 1.00000
  Si5 Si 0.28836 0.88822 0.00000 1.00000
  Si6 Si 0.71164 0.11178 0.00000 1.00000
  Si7 Si 0.11178 0.28836 0.00000 1.00000
  Si8 Si 0.88822 0.71164 0.00000 1.00000
  Si9 Si 0.03378 0.79431 0.50000 1.00000
  Si10 Si 0.96622 0.20569 0.50000 1.00000
  Si11 Si 0.20569 0.03378 0.50000 1.00000
  Si12 Si 0.79431 0.96622 0.50000 1.00000
  Ni1 Ni 0.11674 0.72361 0.00000 1.00000
  Ni2 Ni 0.88326 0.27639 0.00000 1.00000
  Ni3 Ni 0.27639 0.11674 0.00000 1.00000
  Ni4 Ni 0.72361 0.88326 0.00000 1.00000
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