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Ba2SmPuO6

Alexandria ALEX

Alex-ID: agm002364584 · Space group: I4/m (#87)

Alexandria Database API

Basic Information

Formula
Ba2SmPuO6
Alex-ID
agm002364584
Elements
4
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
171.32
ų
Cell a
6.1952
Å
Cell b
6.1952
Å
Cell c
6.2544
Å
α angle
119.69
°
β angle
119.69
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SmPuO6
O
6.00 · 60.0%
Ba
2.00 · 20.0%
Sm
1.00 · 10.0%
Pu
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0035
eV/atom
Formation energy
-3.4376
eV/atom
Corrected total energy
-87.0262
eV
Raw total energy
-82.8124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6835
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

Ba2SmPuO6

Computed at

2019-02-15 16:02:20

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: agm002364584).

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 agm002364584
data_agm002364584
_cell_length_a     6.19523
_cell_length_b     6.19521
_cell_length_c     6.25435
_cell_angle_alpha  119.68907
_cell_angle_beta   119.68908
_cell_angle_gamma  90.00038
_cell_volume       171.32113
_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
  O1 O 0.81441 0.70691 0.00017 1.00000
  O2 O 0.29308 0.81423 0.99984 1.00000
  O3 O 0.70692 0.18577 0.00016 1.00000
  O4 O 0.18559 0.29309 0.99983 1.00000
  O5 O 0.24067 0.24045 0.48089 1.00000
  O6 O 0.75933 0.75955 0.51911 1.00000
  Ba1 Ba 0.25006 0.75001 0.49999 1.00000
  Ba2 Ba 0.74994 0.24999 0.50001 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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