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SmPu3(ThSe3)2

Alexandria ALEX

Alex-ID: agm033459719 · Space group: C2/m (#12)

Basic Information

Formula
SmPu3(ThSe3)2
Alex-ID
agm033459719
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
306.23
ų
Cell a
9.2854
Å
Cell b
9.2854
Å
Cell c
8.3553
Å
α angle
77.92
°
β angle
102.08
°
γ angle
154.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu3(ThSe3)2
Sm
1.00 · 8.3%
Pu
3.00 · 25.0%
Th
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-1.5940
eV/atom
Corrected total energy
-102.6355
eV
Raw total energy
-102.6355
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
22.6238
Total magnetisation
-5.7991
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

SmPuSe2 PuThSe2

Computed at

2024-12-20 12:57:25

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: agm033459719).

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 agm033459719
data_agm033459719
_cell_length_a     9.28543
_cell_length_b     9.28543
_cell_length_c     8.35528
_cell_angle_alpha  77.91574
_cell_angle_beta   102.08426
_cell_angle_gamma  154.19908
_cell_volume       306.22807
_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 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83279 0.16721 0.66458 1.00000
  Pu3 Pu 0.16721 0.83279 0.33542 1.00000
  Th1 Th 0.83310 0.16690 0.16162 1.00000
  Th2 Th 0.16690 0.83310 0.83838 1.00000
  Se1 Se 0.33283 0.66717 0.41958 1.00000
  Se2 Se 0.66469 0.33531 0.09190 1.00000
  Se3 Se 0.66717 0.33283 0.58042 1.00000
  Se4 Se 0.99865 0.00135 0.75098 1.00000
  Se5 Se 0.00135 0.99865 0.24902 1.00000
  Se6 Se 0.33531 0.66469 0.90810 1.00000
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