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SmPuOs

Alexandria ALEX

Alex-ID: agm005652288 · Space group: C2/m (#12)

Basic Information

Formula
SmPuOs
Alex-ID
agm005652288
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.77
ų
Cell a
4.0763
Å
Cell b
8.6850
Å
Cell c
9.0390
Å
α angle
101.22
°
β angle
90.00
°
γ angle
103.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPuOs
Sm
4.00 · 33.3%
Pu
4.00 · 33.3%
Os
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2042
eV/atom
Formation energy
0.0478
eV/atom
Corrected total energy
-120.5672
eV
Raw total energy
-120.5672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0098
eV
DOS at Fermi level
24.1636
Total magnetisation
19.7308
μB

Additional Information

Prototype ID

ABC_11123_spg12

Decomposition

Sm2PuOs2 Pu

Computed at

2023-06-18 13:59:34.344615

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: agm005652288).

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 agm005652288
data_agm005652288
_cell_length_a     4.07629
_cell_length_b     8.68498
_cell_length_c     9.03895
_cell_angle_alpha  101.21662
_cell_angle_beta   90.00000
_cell_angle_gamma  103.57245
_cell_volume       304.77315
_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 0.97428 0.94856 0.29318 1.00000
  Sm2 Sm 0.63608 0.27215 0.19059 1.00000
  Sm3 Sm 0.36392 0.72785 0.80941 1.00000
  Sm4 Sm 0.02572 0.05144 0.70682 1.00000
  Pu1 Pu 0.81259 0.62517 0.47345 1.00000
  Pu2 Pu 0.18916 0.37831 0.93681 1.00000
  Pu3 Pu 0.18741 0.37483 0.52655 1.00000
  Pu4 Pu 0.81084 0.62169 0.06319 1.00000
  Os1 Os 0.57718 0.15436 0.48096 1.00000
  Os2 Os 0.29854 0.59707 0.25752 1.00000
  Os3 Os 0.42282 0.84564 0.51904 1.00000
  Os4 Os 0.70146 0.40293 0.74248 1.00000
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