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Pu4SeN2

Alexandria ALEX

Alex-ID: agm096327770 · Space group: Pm (#6)

Basic Information

Formula
Pu4SeN2
Alex-ID
agm096327770
Elements
3
Sites
7
Space group
Pm (#6)
Crystal system
monoclinic
Volume
146.53
ų
Cell a
5.8809
Å
Cell b
3.5129
Å
Cell c
7.0994
Å
α angle
90.00
°
β angle
92.50
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4SeN2
Pu
4.00 · 57.1%
Se
1.00 · 14.3%
N
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2334
eV/atom
Formation energy
-1.0220
eV/atom
Corrected total energy
-83.8773
eV
Raw total energy
-83.8773
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
27.6854
Total magnetisation
-10.8127
μB

Additional Information

Prototype ID

AB2C4_179_spg10

Decomposition

PuSe Pu PuN

Computed at

2025-04-11 10:32:05

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: agm096327770).

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 agm096327770
data_agm096327770
_cell_length_a     5.88089
_cell_length_b     3.51289
_cell_length_c     7.09942
_cell_angle_alpha  90.00000
_cell_angle_beta   92.49804
_cell_angle_gamma  90.00000
_cell_volume       146.52694
_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 0.15699 0.00000 0.80659 1.00000
  Pu2 Pu 0.65497 0.50000 0.79300 1.00000
  Pu3 Pu 0.34580 0.50000 0.20127 1.00000
  Pu4 Pu 0.83927 0.00000 0.19038 1.00000
  Se1 Se 0.00321 0.50000 0.49823 1.00000
  N1 N 0.00855 0.50000 0.00326 1.00000
  N2 N 0.49121 0.00000 0.00728 1.00000
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