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Sm2PuO5

Alexandria ALEX

Alex-ID: agm005998008 · Space group: Pbam (#55)

Basic Information

Formula
Sm2PuO5
Alex-ID
agm005998008
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
217.59
ų
Cell a
3.4583
Å
Cell b
6.3011
Å
Cell c
9.9854
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2PuO5
Sm
4.00 · 25.0%
Pu
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.0776
eV/atom
Formation energy
-3.6894
eV/atom
Corrected total energy
-156.1709
eV
Raw total energy
-149.1480
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0394
eV
DOS at Fermi level
10.5221
Total magnetisation
8.0000
μB

Additional Information

Prototype ID

AB2C5_138_spg55

Decomposition

Sm2O3 PuO2

Computed at

2023-09-03 03:54:57

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: agm005998008).

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 agm005998008
data_agm005998008
_cell_length_a     3.45829
_cell_length_b     6.30112
_cell_length_c     9.98545
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       217.59366
_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 0.50000 0.52132 0.17037 1.00000
  Sm2 Sm 0.50000 0.47868 0.82963 1.00000
  Sm3 Sm 0.50000 0.97868 0.67037 1.00000
  Sm4 Sm 0.50000 0.02132 0.32963 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  O1 O 0.00000 0.00000 0.50000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.82421 0.19871 1.00000
  O4 O 0.00000 0.17579 0.80129 1.00000
  O5 O 0.00000 0.67579 0.69871 1.00000
  O6 O 0.00000 0.32421 0.30129 1.00000
  O7 O 0.50000 0.65749 0.40293 1.00000
  O8 O 0.50000 0.34251 0.59707 1.00000
  O9 O 0.50000 0.84251 0.90293 1.00000
  O10 O 0.50000 0.15749 0.09707 1.00000
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