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Cs3BaPu2O9

Alexandria ALEX

Alex-ID: agm004674279 · Space group: P-3m1 (#164)

Alexandria Database API

Basic Information

Formula
Cs3BaPu2O9
Alex-ID
agm004674279
Elements
4
Sites
15
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
285.11
ų
Cell a
6.4275
Å
Cell b
6.4275
Å
Cell c
7.9688
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3BaPu2O9
Cs
3.00 · 20.0%
Ba
1.00 · 6.7%
Pu
2.00 · 13.3%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
-2.7410
eV/atom
Corrected total energy
-118.8949
eV
Raw total energy
-112.5743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5662
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D9_93_spg164

Decomposition

BaPuO4 Cs3PuO5

Computed at

2022-07-01 06:37:20.635223

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: agm004674279).

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 agm004674279
data_agm004674279
_cell_length_a     6.42748
_cell_length_b     6.42748
_cell_length_c     7.96884
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       285.10696
_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 0.33333 0.66667 0.66221 1.00000
  Cs2 Cs 0.00000 0.00000 0.00000 1.00000
  Cs3 Cs 0.66667 0.33333 0.33779 1.00000
  Ba1 Ba 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.33333 0.66667 0.14674 1.00000
  Pu2 Pu 0.66667 0.33333 0.85326 1.00000
  O1 O 0.81014 0.18986 0.70693 1.00000
  O2 O 0.81014 0.62028 0.70693 1.00000
  O3 O 0.37972 0.18986 0.70693 1.00000
  O4 O 0.62028 0.81014 0.29307 1.00000
  O5 O 0.18986 0.37972 0.29307 1.00000
  O6 O 0.18986 0.81014 0.29307 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
  O9 O 0.50000 0.50000 0.00000 1.00000
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