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Cs2PuNp3O12

Alexandria ALEX

Alex-ID: agm030602002 · Space group: R-3m (#166)

Basic Information

Formula
Cs2PuNp3O12
Alex-ID
agm030602002
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
348.17
ų
Cell a
7.8601
Å
Cell b
7.8601
Å
Cell c
7.8601
Å
α angle
60.62
°
β angle
60.62
°
γ angle
60.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuNp3O12
Cs
2.00 · 11.1%
Pu
1.00 · 5.6%
Np
3.00 · 16.7%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.2070
eV/atom
Corrected total energy
-172.0913
eV
Raw total energy
-163.6638
eV

Electronic Structure

Indirect band gap
0.0543
eV
Direct band gap
0.0543
eV
DOS at Fermi level
10.7903
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

Cs2PuNp3O12

Computed at

2024-12-11 05:21:25

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: agm030602002).

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 agm030602002
data_agm030602002
_cell_length_a     7.86006
_cell_length_b     7.86006
_cell_length_c     7.86006
_cell_angle_alpha  60.61912
_cell_angle_beta   60.61912
_cell_angle_gamma  60.61912
_cell_volume       348.17142
_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
  Cs1 Cs 0.62387 0.62387 0.62387 1.00000
  Cs2 Cs 0.37613 0.37613 0.37613 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.00000 0.50000 0.00000 1.00000
  Np2 Np 0.50000 0.00000 0.00000 1.00000
  Np3 Np 0.00000 0.00000 0.50000 1.00000
  O1 O 0.31353 0.31353 0.93369 1.00000
  O2 O 0.93284 0.93284 0.32564 1.00000
  O3 O 0.93284 0.32564 0.93284 1.00000
  O4 O 0.31353 0.93369 0.31353 1.00000
  O5 O 0.32564 0.93284 0.93284 1.00000
  O6 O 0.93369 0.31353 0.31353 1.00000
  O7 O 0.68647 0.68647 0.06631 1.00000
  O8 O 0.06716 0.06716 0.67436 1.00000
  O9 O 0.06716 0.67436 0.06716 1.00000
  O10 O 0.68647 0.06631 0.68647 1.00000
  O11 O 0.67436 0.06716 0.06716 1.00000
  O12 O 0.06631 0.68647 0.68647 1.00000
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