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BaPu2PbO8

Alexandria ALEX

Alex-ID: agm004897464 · Space group: I-4m2 (#119)

Basic Information

Formula
BaPu2PbO8
Alex-ID
agm004897464
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
171.48
ų
Cell a
5.6790
Å
Cell b
5.6790
Å
Cell c
6.6630
Å
α angle
115.22
°
β angle
115.22
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaPu2PbO8
Ba
1.00 · 8.3%
Pu
2.00 · 16.7%
Pb
1.00 · 8.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2851
eV/atom
Formation energy
-2.6394
eV/atom
Corrected total energy
-105.6334
eV
Raw total energy
-100.0151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0133
eV
DOS at Fermi level
11.1275
Total magnetisation
4.4437
μB

Additional Information

Prototype ID

ABC2D8_5_spg82

Decomposition

PuPbO4 BaPuO4

Computed at

2023-01-01 22:25:18.862614

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: agm004897464).

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 agm004897464
data_agm004897464
_cell_length_a     5.67900
_cell_length_b     5.67900
_cell_length_c     6.66297
_cell_angle_alpha  115.22416
_cell_angle_beta   115.22416
_cell_angle_gamma  90.00000
_cell_volume       171.47621
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.25000 0.75000 0.50000 1.00000
  Pb1 Pb 0.75000 0.25000 0.50000 1.00000
  O1 O 0.86724 0.83470 0.25439 1.00000
  O2 O 0.38715 0.41968 0.25439 1.00000
  O3 O 0.57838 0.61337 0.74230 1.00000
  O4 O 0.16392 0.12893 0.74230 1.00000
  O5 O 0.87107 0.42162 0.25770 1.00000
  O6 O 0.38663 0.83608 0.25770 1.00000
  O7 O 0.16530 0.61285 0.74561 1.00000
  O8 O 0.58032 0.13276 0.74561 1.00000
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