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Ba2PuMnSbO3

Alexandria ALEX

Alex-ID: agm010876142 · Space group: P4/nmm (#129)

Alexandria Database API

Basic Information

Formula
Ba2PuMnSbO3
Alex-ID
agm010876142
Elements
5
Sites
16
Space group
P4/nmm (#129)
Crystal system
tetragonal
Volume
356.75
ų
Cell a
4.5274
Å
Cell b
4.5274
Å
Cell c
17.4049
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2PuMnSbO3
Ba
4.00 · 25.0%
Pu
2.00 · 12.5%
Mn
2.00 · 12.5%
Sb
2.00 · 12.5%
O
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0969
eV/atom
Formation energy
-2.2859
eV/atom
Corrected total energy
-129.2617
eV
Raw total energy
-121.6862
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1280
eV
DOS at Fermi level
14.5648
Total magnetisation
-0.0043
μB

Additional Information

Prototype ID

ABCD2E3_7_spg129

Decomposition

BaPuO3 BaSb Mn

Computed at

2024-03-07 11:26:14.208722

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: agm010876142).

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 agm010876142
data_agm010876142
_cell_length_a     4.52738
_cell_length_b     4.52738
_cell_length_c     17.40487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       356.75043
_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 0.50000 0.80858 1.00000
  Ba2 Ba 0.50000 0.00000 0.19142 1.00000
  Ba3 Ba 0.00000 0.50000 0.58270 1.00000
  Ba4 Ba 0.50000 0.00000 0.41730 1.00000
  Pu1 Pu 0.50000 0.00000 0.68893 1.00000
  Pu2 Pu 0.00000 0.50000 0.31107 1.00000
  Mn1 Mn 0.00000 0.00000 0.00000 1.00000
  Mn2 Mn 0.50000 0.50000 0.00000 1.00000
  Sb1 Sb 0.50000 0.00000 0.89851 1.00000
  Sb2 Sb 0.00000 0.50000 0.10149 1.00000
  O1 O 0.00000 0.00000 0.69989 1.00000
  O2 O 0.50000 0.50000 0.69989 1.00000
  O3 O 0.50000 0.50000 0.30011 1.00000
  O4 O 0.00000 0.00000 0.30011 1.00000
  O5 O 0.50000 0.00000 0.56416 1.00000
  O6 O 0.00000 0.50000 0.43584 1.00000
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