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SmPu2O6

Alexandria ALEX

Alex-ID: agm097122969 · Space group: I4/mmm (#139)

Basic Information

Formula
SmPu2O6
Alex-ID
agm097122969
Elements
3
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.00
ų
Cell a
3.8102
Å
Cell b
3.8102
Å
Cell c
8.5612
Å
α angle
77.17
°
β angle
77.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu2O6
Sm
1.00 · 11.1%
Pu
2.00 · 22.2%
O
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0214
eV/atom
Formation energy
-3.5936
eV/atom
Corrected total energy
-95.4791
eV
Raw total energy
-91.2653
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
8.6687
Total magnetisation
7.0000
μB

Additional Information

Prototype ID

AB2C6_105_spg2

Decomposition

SmPu8O18 SmPuO4

Computed at

2025-04-07 04:56:49

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: agm097122969).

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 agm097122969
data_agm097122969
_cell_length_a     3.81022
_cell_length_b     3.81016
_cell_length_c     8.56121
_cell_angle_alpha  77.17268
_cell_angle_beta   77.17542
_cell_angle_gamma  90.00271
_cell_volume       118.00377
_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
  Sm1 Sm 0.38870 0.49995 0.13889 1.00000
  Pu1 Pu 0.05529 0.16634 0.80623 1.00000
  Pu2 Pu 0.72272 0.83372 0.47157 1.00000
  O1 O 0.97842 0.58980 0.95905 1.00000
  O2 O 0.63930 0.25009 0.63887 1.00000
  O3 O 0.79895 0.41008 0.31873 1.00000
  O4 O 0.13923 0.75014 0.63889 1.00000
  O5 O 0.29886 0.91018 0.31874 1.00000
  O6 O 0.47853 0.08971 0.95904 1.00000
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