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Pu4NiSe8

Alexandria ALEX

Alex-ID: agm098200147 · Space group: P1 (#1)

Basic Information

Formula
Pu4NiSe8
Alex-ID
agm098200147
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
333.40
ų
Cell a
4.0765
Å
Cell b
9.2867
Å
Cell c
9.4934
Å
α angle
68.10
°
β angle
90.35
°
γ angle
91.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4NiSe8
Pu
4.00 · 30.8%
Ni
1.00 · 7.7%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1641
eV/atom
Formation energy
-1.0567
eV/atom
Corrected total energy
-104.7732
eV
Raw total energy
-104.7732
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
38.0550
Total magnetisation
-0.7705
μB

Additional Information

Prototype ID

AB4C8_1180_spg1

Decomposition

PuSe2 Ni3Se2 Pu3Se4

Computed at

2025-06-22 11:42:11

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: agm098200147).

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 agm098200147
data_agm098200147
_cell_length_a     4.07646
_cell_length_b     9.28667
_cell_length_c     9.49339
_cell_angle_alpha  68.10035
_cell_angle_beta   90.34617
_cell_angle_gamma  91.00076
_cell_volume       333.40331
_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 0.77067 0.83501 0.11015 1.00000
  Pu2 Pu 0.25851 0.44041 0.04829 1.00000
  Pu3 Pu 0.76577 0.41847 0.51535 1.00000
  Pu4 Pu 0.23358 0.05431 0.40817 1.00000
  Ni1 Ni 0.25855 0.28252 0.83268 1.00000
  Se1 Se 0.26829 0.07820 0.08601 1.00000
  Se2 Se 0.27268 0.59086 0.28540 1.00000
  Se3 Se 0.71188 0.87886 0.60949 1.00000
  Se4 Se 0.25559 0.18950 0.63475 1.00000
  Se5 Se 0.92787 0.75656 0.44565 1.00000
  Se6 Se 0.75182 0.28443 0.27458 1.00000
  Se7 Se 0.76243 0.42296 0.82362 1.00000
  Se8 Se 0.26237 0.76791 0.92585 1.00000
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