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SmDy2(PuS2)3

Alexandria ALEX

Alex-ID: agm034764597 · Space group: C2/m (#12)

Basic Information

Formula
SmDy2(PuS2)3
Alex-ID
agm034764597
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
260.85
ų
Cell a
8.8330
Å
Cell b
8.8330
Å
Cell c
7.9112
Å
α angle
76.77
°
β angle
103.23
°
γ angle
154.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmDy2(PuS2)3
Sm
1.00 · 8.3%
Dy
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-2.2421
eV/atom
Corrected total energy
-108.5964
eV
Raw total energy
-104.6157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0036
eV
DOS at Fermi level
22.9600
Total magnetisation
16.9231
μB

Additional Information

Prototype ID

AB2C3D6_598_spg1

Decomposition

DyPuS2 Sm2Pu3S5 Dy2PuS3

Computed at

2024-11-27 05:47:31.037956

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: agm034764597).

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 agm034764597
data_agm034764597
_cell_length_a     8.83301
_cell_length_b     8.83301
_cell_length_c     7.91118
_cell_angle_alpha  76.77399
_cell_angle_beta   103.22601
_cell_angle_gamma  154.23046
_cell_volume       260.85399
_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 0.00000 1.00000
  Dy1 Dy 0.83340 0.16660 0.66697 1.00000
  Dy2 Dy 0.16660 0.83340 0.33303 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.83435 0.16565 0.16665 1.00000
  Pu3 Pu 0.16565 0.83435 0.83335 1.00000
  S1 S 0.33152 0.66848 0.91311 1.00000
  S2 S 0.66758 0.33242 0.58127 1.00000
  S3 S 0.66848 0.33152 0.08689 1.00000
  S4 S 0.00128 0.99872 0.25481 1.00000
  S5 S 0.99872 0.00128 0.74519 1.00000
  S6 S 0.33242 0.66758 0.41873 1.00000
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