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K3Ba2PuO6

Alexandria ALEX

Alex-ID: agm004626344 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
K3Ba2PuO6
Alex-ID
agm004626344
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
238.22
ų
Cell a
6.6323
Å
Cell b
6.6323
Å
Cell c
6.6492
Å
α angle
99.54
°
β angle
99.54
°
γ angle
120.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ba2PuO6
K
3.00 · 25.0%
Ba
2.00 · 16.7%
Pu
1.00 · 8.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.6233
eV/atom
Corrected total energy
-82.7134
eV
Raw total energy
-78.4996
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
10.7485
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

K3Ba2PuO6

Computed at

2022-06-28 10:47:05.013745

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: agm004626344).

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 agm004626344
data_agm004626344
_cell_length_a     6.63235
_cell_length_b     6.63235
_cell_length_c     6.64920
_cell_angle_alpha  99.54317
_cell_angle_beta   99.54317
_cell_angle_gamma  120.26246
_cell_volume       238.21756
_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
  K1 K 0.15491 0.84509 0.50000 1.00000
  K2 K 0.84509 0.15491 0.50000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Ba1 Ba 0.33244 0.66756 0.00000 1.00000
  Ba2 Ba 0.66756 0.33244 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.93468 0.66166 0.80299 1.00000
  O2 O 0.78822 0.78822 0.19142 1.00000
  O3 O 0.06532 0.33834 0.19701 1.00000
  O4 O 0.66166 0.93468 0.80299 1.00000
  O5 O 0.21178 0.21178 0.80858 1.00000
  O6 O 0.33834 0.06532 0.19701 1.00000
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