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SmPu2ThSe4

Alexandria ALEX

Alex-ID: agm050533353 · Space group: I4/mmm (#139)

Basic Information

Formula
SmPu2ThSe4
Alex-ID
agm050533353
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
205.05
ų
Cell a
7.2235
Å
Cell b
7.2235
Å
Cell c
7.2235
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmPu2ThSe4
Sm
1.00 · 12.5%
Pu
2.00 · 25.0%
Th
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0188
eV/atom
Formation energy
-1.6021
eV/atom
Corrected total energy
-67.5887
eV
Raw total energy
-67.5887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
20.1174
Total magnetisation
11.6733
μB

Additional Information

Prototype ID

ABC2D4_12_spg121

Decomposition

SmPuSe2 PuThSe2

Computed at

2025-03-13 00:15:57

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: agm050533353).

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 agm050533353
data_agm050533353
_cell_length_a     7.22352
_cell_length_b     7.22352
_cell_length_c     7.22352
_cell_angle_alpha  131.82972
_cell_angle_beta   131.82972
_cell_angle_gamma  70.49810
_cell_volume       205.05112
_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 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.25000 0.75000 0.50000 1.00000
  Pu2 Pu 0.75000 0.25000 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.00000 0.50000 0.50000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.75157 0.75157 0.00000 1.00000
  Se4 Se 0.24843 0.24843 0.00000 1.00000
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