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Pu3Si5Ni6

Alexandria ALEX

Alex-ID: agm005702819 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Pu3Si5Ni6
Alex-ID
agm005702819
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
432.54
ų
Cell a
3.8773
Å
Cell b
9.6000
Å
Cell c
11.6205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Si5Ni6
Pu
6.00 · 21.4%
Si
10.00 · 35.7%
Ni
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0558
eV/atom
Formation energy
-0.5600
eV/atom
Corrected total energy
-225.3093
eV
Raw total energy
-225.3093
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
62.5723
Total magnetisation
32.4287
μB

Additional Information

Prototype ID

A3B5C6_15_spg59

Decomposition

PuSi2Ni3 Pu(SiNi)2 Pu2SiNi3

Computed at

2023-06-30 16:23:47.844090

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: agm005702819).

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 agm005702819
data_agm005702819
_cell_length_a     3.87732
_cell_length_b     9.59999
_cell_length_c     11.62052
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.54249
_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 0.25207 0.65350 1.00000
  Pu2 Pu 0.50000 0.74793 0.15350 1.00000
  Pu3 Pu 0.50000 0.74793 0.84650 1.00000
  Pu4 Pu 0.00000 0.25127 0.00000 1.00000
  Pu5 Pu 0.50000 0.74873 0.50000 1.00000
  Pu6 Pu 0.00000 0.25207 0.34650 1.00000
  Si1 Si 0.00000 0.51390 0.88336 1.00000
  Si2 Si 0.00000 0.85213 0.67436 1.00000
  Si3 Si 0.00000 0.89158 0.00000 1.00000
  Si4 Si 0.50000 0.48610 0.61664 1.00000
  Si5 Si 0.50000 0.10842 0.50000 1.00000
  Si6 Si 0.00000 0.51390 0.11664 1.00000
  Si7 Si 0.50000 0.48610 0.38336 1.00000
  Si8 Si 0.00000 0.85213 0.32564 1.00000
  Si9 Si 0.50000 0.14787 0.82564 1.00000
  Si10 Si 0.50000 0.14787 0.17436 1.00000
  Ni1 Ni 0.00000 0.01020 0.82801 1.00000
  Ni2 Ni 0.50000 0.98980 0.67199 1.00000
  Ni3 Ni 0.50000 0.40241 0.80260 1.00000
  Ni4 Ni 0.50000 0.49740 0.00000 1.00000
  Ni5 Ni 0.00000 0.50260 0.50000 1.00000
  Ni6 Ni 0.00000 0.59759 0.69740 1.00000
  Ni7 Ni 0.00000 0.59759 0.30260 1.00000
  Ni8 Ni 0.50000 0.01979 0.00000 1.00000
  Ni9 Ni 0.00000 0.01020 0.17199 1.00000
  Ni10 Ni 0.50000 0.40241 0.19740 1.00000
  Ni11 Ni 0.00000 0.98021 0.50000 1.00000
  Ni12 Ni 0.50000 0.98980 0.32801 1.00000
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