Navigation

HEAS Data Platform · Materials Science Database

Sm3Dy(PuSe3)2

Alexandria ALEX

Alex-ID: agm004608397 · Space group: C2/m (#12)

Basic Information

Formula
Sm3Dy(PuSe3)2
Alex-ID
agm004608397
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
302.32
ų
Cell a
7.1628
Å
Cell b
7.1628
Å
Cell c
7.2124
Å
α angle
99.52
°
β angle
99.52
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm3Dy(PuSe3)2
Sm
3.00 · 25.0%
Dy
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0053
eV/atom
Formation energy
-1.7267
eV/atom
Corrected total energy
-89.1022
eV
Raw total energy
-89.1022
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0108
eV
DOS at Fermi level
19.1208
Total magnetisation
11.6301
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Sm2PuSe3 Dy2PuSe3

Computed at

2022-06-29 13:28:11.304925

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: agm004608397).

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 agm004608397
data_agm004608397
_cell_length_a     7.16284
_cell_length_b     7.16284
_cell_length_c     7.21239
_cell_angle_alpha  99.52188
_cell_angle_beta   99.52188
_cell_angle_gamma  120.02570
_cell_volume       302.32481
_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 0.16797 0.83203 0.50000 1.00000
  Sm2 Sm 0.83203 0.16797 0.50000 1.00000
  Sm3 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.33361 0.66639 0.00000 1.00000
  Pu2 Pu 0.66639 0.33361 0.00000 1.00000
  Se1 Se 0.91863 0.58767 0.75567 1.00000
  Se2 Se 0.75143 0.75143 0.24672 1.00000
  Se3 Se 0.08137 0.41233 0.24433 1.00000
  Se4 Se 0.58767 0.91863 0.75567 1.00000
  Se5 Se 0.24857 0.24857 0.75328 1.00000
  Se6 Se 0.41233 0.08137 0.24433 1.00000
Get direct link