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BaSmPuO6

Alexandria ALEX

Alex-ID: agm078739249 · Space group: P312 (#149)

Alexandria Database API

Basic Information

Formula
BaSmPuO6
Alex-ID
agm078739249
Elements
4
Sites
9
Space group
P312 (#149)
Crystal system
trigonal
Volume
167.83
ų
Cell a
5.9331
Å
Cell b
5.9331
Å
Cell c
5.5052
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSmPuO6
Ba
1.00 · 11.1%
Sm
1.00 · 11.1%
Pu
1.00 · 11.1%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
-3.2956
eV/atom
Corrected total energy
-80.3874
eV
Raw total energy
-76.1737
eV

Electronic Structure

Indirect band gap
0.9388
eV
Direct band gap
0.9456
eV
DOS at Fermi level
-0.0965
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABCD6_101_spg1

Decomposition

BaPuO4 SmO2

Computed at

2025-04-01 08:24:02

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: agm078739249).

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 agm078739249
data_agm078739249
_cell_length_a     5.93313
_cell_length_b     5.93313
_cell_length_c     5.50523
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       167.83182
_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
  Sm1 Sm 0.33333 0.66667 0.50000 1.00000
  Pu1 Pu 0.66667 0.33333 0.50000 1.00000
  O1 O 0.39247 0.03867 0.70148 1.00000
  O2 O 0.96133 0.35380 0.70148 1.00000
  O3 O 0.64620 0.60753 0.70148 1.00000
  O4 O 0.96133 0.60753 0.29852 1.00000
  O5 O 0.64620 0.03867 0.29852 1.00000
  O6 O 0.39247 0.35380 0.29852 1.00000
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