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DyPu3S4

Alexandria ALEX

Alex-ID: agm056202283 · Space group: P2/c (#13)

Basic Information

Formula
DyPu3S4
Alex-ID
agm056202283
Elements
3
Sites
16
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
347.81
ų
Cell a
7.9005
Å
Cell b
6.8273
Å
Cell c
6.8409
Å
α angle
70.49
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPu3S4
Dy
2.00 · 12.5%
Pu
6.00 · 37.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0016
eV/atom
Formation energy
-2.1668
eV/atom
Corrected total energy
-162.8867
eV
Raw total energy
-157.5790
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
48.6813
Total magnetisation
33.9804
μB

Additional Information

Prototype ID

AB3C4_13_spg13

Decomposition

DyPu7S8 DyPu2S3

Computed at

2024-11-13 18:41:45.414364

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: agm056202283).

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 agm056202283
data_agm056202283
_cell_length_a     7.90053
_cell_length_b     6.82726
_cell_length_c     6.84093
_cell_angle_alpha  70.48956
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.80539
_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 0.12382 0.25000 0.00000 1.00000
  Dy2 Dy 0.87618 0.75000 0.00000 1.00000
  Pu1 Pu 0.62631 0.25000 0.00000 1.00000
  Pu2 Pu 0.37369 0.75000 0.00000 1.00000
  Pu3 Pu 0.37389 0.25000 0.50000 1.00000
  Pu4 Pu 0.87581 0.25000 0.50000 1.00000
  Pu5 Pu 0.62611 0.75000 0.50000 1.00000
  Pu6 Pu 0.12419 0.75000 0.50000 1.00000
  S1 S 0.37476 0.00008 0.24937 1.00000
  S2 S 0.12412 0.50038 0.24845 1.00000
  S3 S 0.62524 0.50008 0.24937 1.00000
  S4 S 0.87588 0.00038 0.24845 1.00000
  S5 S 0.12412 0.99962 0.75155 1.00000
  S6 S 0.37476 0.49992 0.75063 1.00000
  S7 S 0.87588 0.49962 0.75155 1.00000
  S8 S 0.62524 0.99992 0.75063 1.00000
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