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Dy3Er(PuS3)2

Alexandria ALEX

Alex-ID: agm032309949 · Space group: C2/m (#12)

Basic Information

Formula
Dy3Er(PuS3)2
Alex-ID
agm032309949
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.36
ų
Cell a
8.7559
Å
Cell b
8.7559
Å
Cell c
7.8468
Å
α angle
76.83
°
β angle
76.83
°
γ angle
25.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Er(PuS3)2
Dy
3.00 · 25.0%
Er
1.00 · 8.3%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
-2.2708
eV/atom
Corrected total energy
-99.0527
eV
Raw total energy
-95.0719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
15.5844
Total magnetisation
11.4373
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

DyErPuS3 Dy2PuS3

Computed at

2024-11-03 03:55:28.946844

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: agm032309949).

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 agm032309949
data_agm032309949
_cell_length_a     8.75588
_cell_length_b     8.75588
_cell_length_c     7.84678
_cell_angle_alpha  76.82640
_cell_angle_beta   76.82640
_cell_angle_gamma  25.77700
_cell_volume       254.35725
_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 0.50000 0.50000 0.00000 1.00000
  Dy2 Dy 0.16772 0.16772 0.66675 1.00000
  Dy3 Dy 0.83228 0.83228 0.33325 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.16587 0.16587 0.16638 1.00000
  Pu2 Pu 0.83413 0.83413 0.83362 1.00000
  S1 S 0.66522 0.66522 0.42029 1.00000
  S2 S 0.33382 0.33382 0.08497 1.00000
  S3 S 0.33478 0.33478 0.57971 1.00000
  S4 S 0.00195 0.00195 0.74635 1.00000
  S5 S 0.99805 0.99805 0.25365 1.00000
  S6 S 0.66618 0.66618 0.91503 1.00000
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