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Na4Ce3PuSe8

Alexandria ALEX

Alex-ID: agm046989908 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Na4Ce3PuSe8
Alex-ID
agm046989908
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
441.10
ų
Cell a
8.5279
Å
Cell b
8.5279
Å
Cell c
8.5279
Å
α angle
60.26
°
β angle
60.26
°
γ angle
60.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na4Ce3PuSe8
Na
4.00 · 25.0%
Ce
3.00 · 18.8%
Pu
1.00 · 6.3%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.5698
eV/atom
Corrected total energy
-90.4518
eV
Raw total energy
-90.4518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
30.2253
Total magnetisation
8.0009
μB

Additional Information

Prototype ID

AB3C4D8_63_spg12

Decomposition

Na4Ce3PuSe8

Computed at

2024-09-30 14:23:49.498674

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: agm046989908).

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 agm046989908
data_agm046989908
_cell_length_a     8.52786
_cell_length_b     8.52786
_cell_length_c     8.52786
_cell_angle_alpha  60.25808
_cell_angle_beta   60.25808
_cell_angle_gamma  60.25808
_cell_volume       441.09742
_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
  Na1 Na 0.50000 0.50000 0.50000 1.00000
  Na2 Na 0.50000 0.00000 0.00000 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.00000 0.50000 0.00000 1.00000
  Ce1 Ce 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.50000 0.00000 0.50000 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.75575 0.25509 0.75575 1.00000
  Se2 Se 0.75575 0.75575 0.25509 1.00000
  Se3 Se 0.74546 0.74546 0.74546 1.00000
  Se4 Se 0.25509 0.75575 0.75575 1.00000
  Se5 Se 0.74491 0.24425 0.24425 1.00000
  Se6 Se 0.25454 0.25454 0.25454 1.00000
  Se7 Se 0.24425 0.24425 0.74491 1.00000
  Se8 Se 0.24425 0.74491 0.24425 1.00000
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