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Cs2Pu(Cl2O)2

Alexandria ALEX

Alex-ID: agm005262885 · Space group: C2/m (#12)

Basic Information

Formula
Cs2Pu(Cl2O)2
Alex-ID
agm005262885
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.56
ų
Cell a
7.3759
Å
Cell b
7.3759
Å
Cell c
6.0981
Å
α angle
86.06
°
β angle
86.06
°
γ angle
62.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Pu(Cl2O)2
Cs
2.00 · 22.2%
Pu
1.00 · 11.1%
Cl
4.00 · 44.4%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0027
eV/atom
Formation energy
-2.4694
eV/atom
Corrected total energy
-53.2010
eV
Raw total energy
-51.7964
eV

Electronic Structure

Indirect band gap
0.0633
eV
Direct band gap
0.1179
eV
DOS at Fermi level
5.7875
Total magnetisation
2.0000
μB

Additional Information

Prototype ID

AB2C2D4_241_spg12

Decomposition

Cs2Pu(Cl2O)2

Computed at

2023-04-21 04:19:37.895590

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: agm005262885).

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 agm005262885
data_agm005262885
_cell_length_a     7.37593
_cell_length_b     7.37593
_cell_length_c     6.09810
_cell_angle_alpha  86.06453
_cell_angle_beta   86.06453
_cell_angle_gamma  62.58954
_cell_volume       293.56497
_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 0.65532 0.65532 0.25191 1.00000
  Cs2 Cs 0.34468 0.34468 0.74809 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.84842 0.35187 0.76198 1.00000
  Cl2 Cl 0.35187 0.84842 0.76198 1.00000
  Cl3 Cl 0.15158 0.64813 0.23802 1.00000
  Cl4 Cl 0.64813 0.15158 0.23802 1.00000
  O1 O 0.89113 0.89113 0.83136 1.00000
  O2 O 0.10887 0.10887 0.16864 1.00000
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