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CsPuSeO6

Alexandria ALEX

Alex-ID: agm067848778 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula
CsPuSeO6
Alex-ID
agm067848778
Elements
4
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
385.15
ų
Cell a
5.2957
Å
Cell b
6.4978
Å
Cell c
11.4111
Å
α angle
87.57
°
β angle
100.71
°
γ angle
92.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPuSeO6
Cs
2.00 · 11.1%
Pu
2.00 · 11.1%
Se
2.00 · 11.1%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2591
eV/atom
Corrected total energy
-137.5204
eV
Raw total energy
-129.0929
eV

Electronic Structure

Indirect band gap
0.0647
eV
Direct band gap
0.0691
eV
DOS at Fermi level
6.3674
Total magnetisation
1.3320
μB

Additional Information

Prototype ID

ABCD6_875_spg2

Decomposition

CsPuSeO6

Computed at

2025-01-08 01:00:08.651670

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: agm067848778).

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 agm067848778
data_agm067848778
_cell_length_a     5.29573
_cell_length_b     6.49777
_cell_length_c     11.41110
_cell_angle_alpha  87.57063
_cell_angle_beta   100.71288
_cell_angle_gamma  92.73685
_cell_volume       385.15206
_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 0.86420 0.47200 0.71604 1.00000
  Cs2 Cs 0.13580 0.52800 0.28396 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Se1 Se 0.42664 0.94894 0.77083 1.00000
  Se2 Se 0.57336 0.05106 0.22917 1.00000
  O1 O 0.19955 0.88312 0.86138 1.00000
  O2 O 0.14880 0.25163 0.98884 1.00000
  O3 O 0.14546 0.74461 0.53225 1.00000
  O4 O 0.85120 0.74837 0.01116 1.00000
  O5 O 0.77063 0.92212 0.59877 1.00000
  O6 O 0.28179 0.13591 0.67537 1.00000
  O7 O 0.33670 0.90039 0.14012 1.00000
  O8 O 0.85454 0.25539 0.46775 1.00000
  O9 O 0.71821 0.86409 0.32463 1.00000
  O10 O 0.66330 0.09961 0.85988 1.00000
  O11 O 0.22937 0.07788 0.40123 1.00000
  O12 O 0.80045 0.11688 0.13862 1.00000
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