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Ce3Dy2PuS6

Alexandria ALEX

Alex-ID: agm025809053 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Dy2PuS6
Alex-ID
agm025809053
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
265.89
ų
Cell a
8.8890
Å
Cell b
8.8890
Å
Cell c
7.9641
Å
α angle
77.06
°
β angle
102.94
°
γ angle
154.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Dy2PuS6
Ce
3.00 · 25.0%
Dy
2.00 · 16.7%
Pu
1.00 · 8.3%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0028
eV/atom
Formation energy
-2.3273
eV/atom
Corrected total energy
-94.0328
eV
Raw total energy
-90.0521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
19.0692
Total magnetisation
3.4428
μB

Additional Information

Prototype ID

AB2C3D6_498_spg12

Decomposition

CeDy3(PuS3)2 Ce5PuS6 Ce3DyS4

Computed at

2024-12-04 15:34:24

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: agm025809053).

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 agm025809053
data_agm025809053
_cell_length_a     8.88904
_cell_length_b     8.88904
_cell_length_c     7.96406
_cell_angle_alpha  77.05626
_cell_angle_beta   102.94374
_cell_angle_gamma  154.26932
_cell_volume       265.88802
_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
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.16482 0.83518 0.33404 1.00000
  Ce3 Ce 0.83518 0.16482 0.66596 1.00000
  Dy1 Dy 0.83341 0.16659 0.16545 1.00000
  Dy2 Dy 0.16659 0.83341 0.83455 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  S1 S 0.33208 0.66792 0.92199 1.00000
  S2 S 0.66763 0.33237 0.59338 1.00000
  S3 S 0.66792 0.33208 0.07801 1.00000
  S4 S 0.00367 0.99633 0.75733 1.00000
  S5 S 0.99633 0.00367 0.24267 1.00000
  S6 S 0.33237 0.66763 0.40662 1.00000
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