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Sm3PuSe4

Alexandria ALEX

Alex-ID: agm006015449 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm3PuSe4
Alex-ID
agm006015449
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
204.38
ų
Cell a
5.8857
Å
Cell b
5.8857
Å
Cell c
7.2200
Å
α angle
114.05
°
β angle
114.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3PuSe4
Se
4.00 · 50.0%
Sm
3.00 · 37.5%
Pu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7632
eV/atom
Corrected total energy
-56.5702
eV
Raw total energy
-56.5702
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
8.7947
Total magnetisation
6.0205
μB

Additional Information

Prototype ID

AB3C4_401_spg121

Decomposition

Sm3PuSe4

Computed at

2023-10-05 12:48:21.096806

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: agm006015449).

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 agm006015449
data_agm006015449
_cell_length_a     5.88567
_cell_length_b     5.88567
_cell_length_c     7.22003
_cell_angle_alpha  114.05465
_cell_angle_beta   114.05465
_cell_angle_gamma  89.99796
_cell_volume       204.37562
_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
  Se1 Se 1.00000 0.50000 1.00000 1.00000
  Se2 Se 0.50000 1.00000 1.00000 1.00000
  Se3 Se 0.24848 0.24848 0.49697 1.00000
  Se4 Se 0.75152 0.75152 0.50304 1.00000
  Sm1 Sm 0.50000 0.50000 0.00000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Sm3 Sm 0.25000 0.75000 0.50000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
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