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Sm2YPuSe4

Alexandria ALEX

Alex-ID: agm040670838 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Sm2YPuSe4
Alex-ID
agm040670838
Elements
4
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
201.29
ų
Cell a
7.1790
Å
Cell b
7.1790
Å
Cell c
7.1790
Å
α angle
131.83
°
β angle
131.83
°
γ angle
70.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2YPuSe4
Sm
2.00 · 25.0%
Y
1.00 · 12.5%
Pu
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-1.7477
eV/atom
Corrected total energy
-58.1861
eV
Raw total energy
-58.1861
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
8.7738
Total magnetisation
5.8938
μB

Additional Information

Prototype ID

ABC2D4_940_spg44

Decomposition

Sm3PuSe4 Y3PuSe4

Computed at

2025-03-09 06:41:16

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: agm040670838).

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 agm040670838
data_agm040670838
_cell_length_a     7.17901
_cell_length_b     7.17901
_cell_length_c     7.17901
_cell_angle_alpha  131.82839
_cell_angle_beta   131.82839
_cell_angle_gamma  70.50020
_cell_volume       201.29194
_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 0.75000 0.25000 0.50000 1.00000
  Sm2 Sm 0.25000 0.75000 0.50000 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.00000 0.50000 1.00000
  Se2 Se 0.00000 0.50000 0.50000 1.00000
  Se3 Se 0.25140 0.25140 0.00000 1.00000
  Se4 Se 0.74860 0.74860 0.00000 1.00000
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