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SmPuO4

Alexandria ALEX

Alex-ID: agm002298256 · Space group: R-3m (#166)

Basic Information

Formula
SmPuO4
Alex-ID
agm002298256
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
79.47
ų
Cell a
3.8726
Å
Cell b
3.8736
Å
Cell c
6.5136
Å
α angle
72.70
°
β angle
72.71
°
γ angle
59.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPuO4
O
4.00 · 66.7%
Sm
1.00 · 16.7%
Pu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-3.6166
eV/atom
Corrected total energy
-60.5882
eV
Raw total energy
-57.7790
eV

Electronic Structure

Indirect band gap
0.1862
eV
Direct band gap
0.2723
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

ABC4_26_spg166

Decomposition

SmPuO4

Computed at

2018-09-12 19:38:28

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: agm002298256).

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 agm002298256
data_agm002298256
_cell_length_a     3.87257
_cell_length_b     3.87363
_cell_length_c     6.51356
_cell_angle_alpha  72.70066
_cell_angle_beta   72.71455
_cell_angle_gamma  59.99132
_cell_volume       79.47164
_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 0.63344 0.63351 0.09957 1.00000
  O2 O 0.36656 0.36649 0.90043 1.00000
  O3 O 0.11692 0.11659 0.64986 1.00000
  O4 O 0.88308 0.88341 0.35014 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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