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La2Pu(SiNi)6

Alexandria ALEX

Alex-ID: agm020458641 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
La2Pu(SiNi)6
Alex-ID
agm020458641
Elements
4
Sites
15
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
240.18
ų
Cell a
14.8099
Å
Cell b
14.8099
Å
Cell c
14.8099
Å
α angle
164.22
°
β angle
164.22
°
γ angle
22.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2Pu(SiNi)6
La
2.00 · 13.3%
Pu
1.00 · 6.7%
Si
6.00 · 40.0%
Ni
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0078
eV/atom
Formation energy
-0.7312
eV/atom
Corrected total energy
-102.3969
eV
Raw total energy
-102.3969
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
22.5357
Total magnetisation
5.2671
μB

Additional Information

Prototype ID

AB2C6D6_22_spg139

Decomposition

La(SiNi)2 Pu(SiNi)2

Computed at

2025-01-30 15:15:04

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: agm020458641).

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 agm020458641
data_agm020458641
_cell_length_a     14.80995
_cell_length_b     14.80995
_cell_length_c     14.80995
_cell_angle_alpha  164.22016
_cell_angle_beta   164.22016
_cell_angle_gamma  22.38776
_cell_volume       240.17745
_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
  La1 La 0.33474 0.33474 0.00000 1.00000
  La2 La 0.66526 0.66526 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.45847 0.45847 0.00000 1.00000
  Si2 Si 0.78988 0.78988 0.00000 1.00000
  Si3 Si 0.12107 0.12107 0.00000 1.00000
  Si4 Si 0.87893 0.87893 0.00000 1.00000
  Si5 Si 0.21012 0.21012 0.00000 1.00000
  Si6 Si 0.54153 0.54153 0.00000 1.00000
  Ni1 Ni 0.91883 0.41883 0.50000 1.00000
  Ni2 Ni 0.25000 0.75000 0.50000 1.00000
  Ni3 Ni 0.58117 0.08117 0.50000 1.00000
  Ni4 Ni 0.41883 0.91883 0.50000 1.00000
  Ni5 Ni 0.75000 0.25000 0.50000 1.00000
  Ni6 Ni 0.08117 0.58117 0.50000 1.00000
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