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BaPuZnIrO6

Alexandria ALEX

Alex-ID: agm011508445 · Space group: C2/c (#15)

Basic Information

Formula
BaPuZnIrO6
Alex-ID
agm011508445
Elements
5
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
255.81
ų
Cell a
5.7471
Å
Cell b
5.7471
Å
Cell c
7.7543
Å
α angle
90.22
°
β angle
90.22
°
γ angle
92.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPuZnIrO6
Ba
2.00 · 10.0%
Pu
2.00 · 10.0%
Zn
2.00 · 10.0%
Ir
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.2426
eV/atom
Formation energy
-2.2694
eV/atom
Corrected total energy
-157.6743
eV
Raw total energy
-149.2468
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0571
eV
DOS at Fermi level
12.0567
Total magnetisation
5.9081
μB

Additional Information

Prototype ID

ABCDE6_47_spg2

Decomposition

BaPuO4 ZnO Ir IrO2

Computed at

2024-07-12 20:18:45.525158

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: agm011508445).

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 agm011508445
data_agm011508445
_cell_length_a     5.74711
_cell_length_b     5.74711
_cell_length_c     7.75427
_cell_angle_alpha  90.22009
_cell_angle_beta   90.22009
_cell_angle_gamma  92.78737
_cell_volume       255.81089
_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 0.99396 0.00604 0.25000 1.00000
  Ba2 Ba 0.00604 0.99396 0.75000 1.00000
  Pu1 Pu 0.49845 0.50155 0.25000 1.00000
  Pu2 Pu 0.50155 0.49845 0.75000 1.00000
  Zn1 Zn 0.50000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
  O1 O 0.73163 0.25771 0.56688 1.00000
  O2 O 0.74229 0.26837 0.93312 1.00000
  O3 O 0.47033 0.90026 0.74729 1.00000
  O4 O 0.09974 0.52967 0.75271 1.00000
  O5 O 0.26837 0.74229 0.43312 1.00000
  O6 O 0.25771 0.73163 0.06688 1.00000
  O7 O 0.52967 0.09974 0.25271 1.00000
  O8 O 0.90026 0.47033 0.24729 1.00000
  O9 O 0.70344 0.71429 0.50106 1.00000
  O10 O 0.28571 0.29656 0.99894 1.00000
  O11 O 0.29656 0.28571 0.49894 1.00000
  O12 O 0.71429 0.70344 0.00106 1.00000
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