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SmPu2Se3

Alexandria ALEX

Alex-ID: agm017603487 · Space group: C2/m (#12)

Basic Information

Formula
SmPu2Se3
Alex-ID
agm017603487
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
304.03
ų
Cell a
7.1894
Å
Cell b
7.1894
Å
Cell c
7.1984
Å
α angle
80.41
°
β angle
99.59
°
γ angle
60.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu2Se3
Sm
2.00 · 16.7%
Pu
4.00 · 33.3%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-1.6397
eV/atom
Corrected total energy
-107.3953
eV
Raw total energy
-107.3953
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
34.8613
Total magnetisation
23.1942
μB

Additional Information

Prototype ID

AB2C3_23_spg12

Decomposition

SmPu3Se4 Sm3Pu5Se8

Computed at

2024-11-29 12:18:57.386065

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: agm017603487).

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 agm017603487
data_agm017603487
_cell_length_a     7.18940
_cell_length_b     7.18940
_cell_length_c     7.19839
_cell_angle_alpha  80.41357
_cell_angle_beta   99.58643
_cell_angle_gamma  60.05717
_cell_volume       304.02835
_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 0.66629 0.66629 0.00000 1.00000
  Sm2 Sm 0.33371 0.33371 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Pu3 Pu 0.83235 0.83235 0.50000 1.00000
  Pu4 Pu 0.16765 0.16765 0.50000 1.00000
  Se1 Se 0.75363 0.24637 0.25267 1.00000
  Se2 Se 0.24637 0.75363 0.74733 1.00000
  Se3 Se 0.08399 0.58518 0.25243 1.00000
  Se4 Se 0.41482 0.91601 0.25243 1.00000
  Se5 Se 0.58518 0.08399 0.74757 1.00000
  Se6 Se 0.91601 0.41482 0.74757 1.00000
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