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Dy3(PuS3)2

Alexandria ALEX

Alex-ID: agm005603547 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(PuS3)2
Alex-ID
agm005603547
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.59
ų
Cell a
6.8069
Å
Cell b
6.8073
Å
Cell c
6.8306
Å
α angle
80.46
°
β angle
70.63
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(PuS3)2
Dy
3.00 · 27.3%
Pu
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
-2.3098
eV/atom
Corrected total energy
-92.6474
eV
Raw total energy
-88.6667
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
18.7217
Total magnetisation
11.4734
μB

Additional Information

Prototype ID

A2B3C6_239_spg12

Decomposition

DyPu2S3 Dy2S3

Computed at

2023-06-12 23:53:59.783492

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: agm005603547).

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 agm005603547
data_agm005603547
_cell_length_a     6.80688
_cell_length_b     6.80729
_cell_length_c     6.83055
_cell_angle_alpha  80.45524
_cell_angle_beta   70.63069
_cell_angle_gamma  60.00196
_cell_volume       258.59090
_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
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.33625 0.32750 0.00000 1.00000
  Dy3 Dy 0.66375 0.67250 0.00000 1.00000
  Pu1 Pu 0.16701 0.66598 0.50000 1.00000
  Pu2 Pu 0.83299 0.33402 0.50000 1.00000
  S1 S 0.41400 0.66373 0.75690 1.00000
  S2 S 0.75148 0.00000 0.75333 1.00000
  S3 S 0.07773 0.33627 0.75690 1.00000
  S4 S 0.24852 0.00000 0.24667 1.00000
  S5 S 0.58600 0.33627 0.24310 1.00000
  S6 S 0.92227 0.66373 0.24310 1.00000
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