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Ce10PuSe16

Alexandria ALEX

Alex-ID: agm017117148 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
Ce10PuSe16
Alex-ID
agm017117148
Elements
3
Sites
27
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
702.00
ų
Cell a
8.8859
Å
Cell b
8.8859
Å
Cell c
8.8908
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce10PuSe16
Ce
10.00 · 37.0%
Pu
1.00 · 3.7%
Se
16.00 · 59.3%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-1.7972
eV/atom
Corrected total energy
-178.0447
eV
Raw total energy
-178.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
83.2464
Total magnetisation
4.1708
μB

Additional Information

Prototype ID

AB10C16_9_spg81

Decomposition

Ce2PuSe4 Ce2Se3

Computed at

2024-12-06 05:50:38

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: agm017117148).

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 agm017117148
data_agm017117148
_cell_length_a     8.88586
_cell_length_b     8.88586
_cell_length_c     8.89079
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       702.00303
_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
  Ce1 Ce 0.25373 0.62387 0.36289 1.00000
  Ce2 Ce 0.00000 0.50000 0.74674 1.00000
  Ce3 Ce 0.37613 0.25373 0.63711 1.00000
  Ce4 Ce 0.74627 0.37613 0.36289 1.00000
  Ce5 Ce 0.13082 0.25555 0.12164 1.00000
  Ce6 Ce 0.74445 0.13082 0.87836 1.00000
  Ce7 Ce 0.50000 0.00000 0.25326 1.00000
  Ce8 Ce 0.86918 0.74445 0.12164 1.00000
  Ce9 Ce 0.25555 0.86918 0.87836 1.00000
  Ce10 Ce 0.62387 0.74627 0.63711 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.57901 0.68051 0.31243 1.00000
  Se2 Se 0.17177 0.57780 0.04255 1.00000
  Se3 Se 0.92872 0.67554 0.44851 1.00000
  Se4 Se 0.07128 0.32446 0.44851 1.00000
  Se5 Se 0.42099 0.31949 0.31243 1.00000
  Se6 Se 0.31949 0.57901 0.68757 1.00000
  Se7 Se 0.82823 0.42220 0.04255 1.00000
  Se8 Se 0.07462 0.17352 0.79903 1.00000
  Se9 Se 0.68051 0.42099 0.68757 1.00000
  Se10 Se 0.67554 0.07128 0.55149 1.00000
  Se11 Se 0.42220 0.17177 0.95745 1.00000
  Se12 Se 0.57780 0.82823 0.95745 1.00000
  Se13 Se 0.92538 0.82648 0.79903 1.00000
  Se14 Se 0.82648 0.07462 0.20097 1.00000
  Se15 Se 0.32446 0.92872 0.55149 1.00000
  Se16 Se 0.17352 0.92538 0.20097 1.00000
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