Navigation

HEAS Data Platform · Materials Science Database

K3BaPu4O12

Alexandria ALEX

Alex-ID: agm044964313 · Space group: Im-3m (#229)

Alexandria Database API

Basic Information

Formula
K3BaPu4O12
Alex-ID
agm044964313
Elements
4
Sites
20
Space group
Im-3m (#229)
Crystal system
cubic
Volume
321.45
ų
Cell a
7.4744
Å
Cell b
7.4744
Å
Cell c
7.4744
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3BaPu4O12
K
3.00 · 15.0%
Ba
1.00 · 5.0%
Pu
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.1253
eV/atom
Corrected total energy
-184.5608
eV
Raw total energy
-176.1333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.6557
Total magnetisation
13.0000
μB

Additional Information

Prototype ID

AB3C4D12_4_spg204

Decomposition

K3BaPu4O12

Computed at

2025-01-02 20:12:10

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: agm044964313).

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 agm044964313
data_agm044964313
_cell_length_a     7.47443
_cell_length_b     7.47443
_cell_length_c     7.47443
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       321.44917
_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 0.50000 0.00000 0.50000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.00000 0.50000 0.50000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.00000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  O1 O 0.75401 0.24546 0.99947 1.00000
  O2 O 0.24599 0.75454 0.00053 1.00000
  O3 O 0.75401 0.75454 0.50855 1.00000
  O4 O 0.24546 0.49145 0.24599 1.00000
  O5 O 0.49145 0.24599 0.24546 1.00000
  O6 O 0.99947 0.75401 0.24546 1.00000
  O7 O 0.75454 0.00053 0.24599 1.00000
  O8 O 0.50855 0.75401 0.75454 1.00000
  O9 O 0.24599 0.24546 0.49145 1.00000
  O10 O 0.75454 0.50855 0.75401 1.00000
  O11 O 0.00053 0.24599 0.75454 1.00000
  O12 O 0.24546 0.99947 0.75401 1.00000
Get direct link