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Cs2PuIO6

Alexandria ALEX

Alex-ID: agm004923928 · Space group: R3m (#160)

Basic Information

Formula
Cs2PuIO6
Alex-ID
agm004923928
Elements
4
Sites
10
Space group
R3m (#160)
Crystal system
trigonal
Volume
189.78
ų
Cell a
6.4527
Å
Cell b
6.4358
Å
Cell c
6.4505
Å
α angle
120.04
°
β angle
119.95
°
γ angle
89.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PuIO6
Cs
2.00 · 20.0%
Pu
1.00 · 10.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2235
eV/atom
Formation energy
-1.9965
eV/atom
Corrected total energy
-67.3088
eV
Raw total energy
-63.0950
eV

Electronic Structure

Indirect band gap
0.1622
eV
Direct band gap
0.2973
eV
DOS at Fermi level
4.0162
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_448_spg107

Decomposition

CsPuO4 CsIO3 CsI

Computed at

2022-07-30 09:21:56.750551

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: agm004923928).

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 agm004923928
data_agm004923928
_cell_length_a     6.45274
_cell_length_b     6.43582
_cell_length_c     6.45052
_cell_angle_alpha  120.03905
_cell_angle_beta   119.95211
_cell_angle_gamma  89.79858
_cell_volume       189.77628
_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 0.77371 0.25855 0.51583 1.00000
  Cs2 Cs 0.26666 0.75630 0.51120 1.00000
  Pu1 Pu 0.52583 0.50922 0.01720 1.00000
  I1 I 0.05668 0.01986 0.03802 1.00000
  O1 O 0.72508 0.72436 0.00128 1.00000
  O2 O 0.72476 0.72404 0.44690 1.00000
  O3 O 0.23324 0.22424 0.00982 1.00000
  O4 O 0.72610 0.27715 0.00133 1.00000
  O5 O 0.23308 0.22402 0.44665 1.00000
  O6 O 0.23384 0.78619 0.00971 1.00000
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