Navigation

HEAS Data Platform · Materials Science Database

BaSr3Pu2(FeO6)2

Alexandria ALEX

Alex-ID: agm010792396 · Space group: P1 (#1)

Basic Information

Formula
BaSr3Pu2(FeO6)2
Alex-ID
agm010792396
Elements
5
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
283.11
ų
Cell a
5.8546
Å
Cell b
5.8511
Å
Cell c
8.2646
Å
α angle
89.92
°
β angle
89.88
°
γ angle
89.92
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Pu2(FeO6)2
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
Pu
2.00 · 10.0%
Fe
2.00 · 10.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0041
eV/atom
Formation energy
-2.9764
eV/atom
Corrected total energy
-171.6068
eV
Raw total energy
-157.7134
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
20.4937
Total magnetisation
16.0000
μB

Additional Information

Prototype ID

AB2C2D3E12_32_spg1

Decomposition

Sr2PuFeO6 Ba2Pu2O7 Ba2SrPuO6 Ba3Pu2FeO9 Ba(FeO2)2

Computed at

2024-08-08 04:29:25.296378

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: agm010792396).

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 agm010792396
data_agm010792396
_cell_length_a     5.85457
_cell_length_b     5.85110
_cell_length_c     8.26455
_cell_angle_alpha  89.92438
_cell_angle_beta   89.87909
_cell_angle_gamma  89.91589
_cell_volume       283.10667
_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 0.74606 0.23897 0.99984 1.00000
  Sr1 Sr 0.75501 0.27185 0.50122 1.00000
  Sr2 Sr 0.25445 0.72860 0.00109 1.00000
  Sr3 Sr 0.24875 0.76856 0.49905 1.00000
  Pu1 Pu 0.25041 0.24868 0.74726 1.00000
  Pu2 Pu 0.74938 0.75176 0.25231 1.00000
  Fe1 Fe 0.25009 0.24938 0.25306 1.00000
  Fe2 Fe 0.75002 0.75098 0.74749 1.00000
  O1 O 0.68940 0.75361 0.50532 1.00000
  O2 O 0.20896 0.27364 0.00588 1.00000
  O3 O 0.98019 0.03159 0.28142 1.00000
  O4 O 0.52583 0.48403 0.76479 1.00000
  O5 O 0.31332 0.22573 0.49429 1.00000
  O6 O 0.81094 0.74380 0.99409 1.00000
  O7 O 0.96979 0.01846 0.71891 1.00000
  O8 O 0.51385 0.47559 0.23421 1.00000
  O9 O 0.01636 0.52698 0.71113 1.00000
  O10 O 0.46333 0.97541 0.21703 1.00000
  O11 O 0.02743 0.51792 0.28824 1.00000
  O12 O 0.47645 0.96446 0.78337 1.00000
Get direct link