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Ba4PuO6

Alexandria ALEX

Alex-ID: agm006106903 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula
Ba4PuO6
Alex-ID
agm006106903
Elements
3
Sites
22
Space group
Cc (#9)
Crystal system
monoclinic
Volume
483.70
ų
Cell a
6.5822
Å
Cell b
6.4581
Å
Cell c
13.7461
Å
α angle
76.45
°
β angle
76.15
°
γ angle
59.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4PuO6
Ba
8.00 · 36.4%
Pu
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0861
eV/atom
Formation energy
-3.0062
eV/atom
Corrected total energy
-169.6802
eV
Raw total energy
-161.2527
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0039
eV
DOS at Fermi level
15.7971
Total magnetisation
8.0001
μB

Additional Information

Prototype ID

AB4C6_228_spg9

Decomposition

BaPuO3 BaO

Computed at

2023-10-17 13:40:53

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: agm006106903).

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 agm006106903
data_agm006106903
_cell_length_a     6.58216
_cell_length_b     6.45806
_cell_length_c     13.74607
_cell_angle_alpha  76.44829
_cell_angle_beta   76.14769
_cell_angle_gamma  59.36226
_cell_volume       483.69716
_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
  Ba1 Ba 0.44244 0.90490 0.65057 1.00000
  Ba2 Ba 0.00209 0.40490 0.15057 1.00000
  Ba3 Ba 0.88678 0.24946 0.46682 1.00000
  Ba4 Ba 0.39693 0.74946 0.96682 1.00000
  Ba5 Ba 0.15934 0.58060 0.58951 1.00000
  Ba6 Ba 0.67055 0.08060 0.08951 1.00000
  Ba7 Ba 0.74227 0.12413 0.80458 1.00000
  Ba8 Ba 0.32902 0.62413 0.30458 1.00000
  Pu1 Pu 0.65323 0.91729 0.37665 1.00000
  Pu2 Pu 0.05283 0.41729 0.87665 1.00000
  O1 O 0.33595 0.51051 0.13839 1.00000
  O2 O 0.01514 0.01051 0.63839 1.00000
  O3 O 0.45722 0.74174 0.46710 1.00000
  O4 O 0.33394 0.24174 0.96710 1.00000
  O5 O 0.51427 0.17675 0.48571 1.00000
  O6 O 0.82326 0.67675 0.98571 1.00000
  O7 O 0.97424 0.12734 0.93970 1.00000
  O8 O 0.95872 0.62734 0.43970 1.00000
  O9 O 0.86551 0.08377 0.28849 1.00000
  O10 O 0.76223 0.58377 0.78849 1.00000
  O11 O 0.32639 0.26970 0.74667 1.00000
  O12 O 0.65724 0.76970 0.24667 1.00000
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