PuSi(PN3)2

Alexandria ALEX

Alex-ID: agm004977166 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

PuSi(PN3)2

Alex-ID

agm004977166

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

244.32

Å³

Cell a

5.5901

Cell b

6.9535

Cell c

6.9535

α angle

88.89

β angle

72.24

γ angle

72.24

Composition

Element Composition (atomic fraction)

Composition Info

Formula

PuSi(PN3)2

2.00 · 10.0%

4.00 · 20.0%

12.00 · 60.0%

Energy & Stability

Energy above hull

0.0969

eV/atom

Formation energy

-0.8483

eV/atom

Corrected total energy

-173.5452

Raw total energy

-173.5452

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0188

DOS at Fermi level

15.9255

Total magnetisation

8.0000

μB

Additional Information

Prototype ID

ABC2D6_425_spg15

Decomposition

Pu3PN6 Pu3PN5 Si3N4 P3N5

Computed at

2022-07-29 01:41:01.506471

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: agm004977166).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm004977166
data_agm004977166
_cell_length_a     5.59012
_cell_length_b     6.95346
_cell_length_c     6.95346
_cell_angle_alpha  88.89102
_cell_angle_beta   72.23674
_cell_angle_gamma  72.23674
_cell_volume       244.31677
_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 0.25000 0.88234 0.11766 1.00000
  Pu2 Pu 0.75000 0.11766 0.88234 1.00000
  Si1 Si 0.25000 0.22975 0.77025 1.00000
  Si2 Si 0.75000 0.77025 0.22975 1.00000
  P1 P 0.31372 0.77968 0.62933 1.00000
  P2 P 0.18628 0.37067 0.22032 1.00000
  P3 P 0.68628 0.22032 0.37067 1.00000
  P4 P 0.81372 0.62933 0.77968 1.00000
  N1 N 0.19057 0.99785 0.77474 1.00000
  N2 N 0.30943 0.22526 0.00215 1.00000
  N3 N 0.80943 0.00215 0.22526 1.00000
  N4 N 0.69057 0.77474 0.99785 1.00000
  N5 N 0.44310 0.79692 0.39035 1.00000
  N6 N 0.05690 0.60965 0.20308 1.00000
  N7 N 0.55690 0.20308 0.60965 1.00000
  N8 N 0.94310 0.39035 0.79692 1.00000
  N9 N 0.03296 0.73483 0.65330 1.00000
  N10 N 0.46704 0.34670 0.26517 1.00000
  N11 N 0.96704 0.26517 0.34670 1.00000
  N12 N 0.53296 0.65330 0.73483 1.00000

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