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DyEr2(PuS2)3

Alexandria ALEX

Alex-ID: agm033186375 · Space group: C2/m (#12)

Basic Information

Formula
DyEr2(PuS2)3
Alex-ID
agm033186375
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
254.72
ų
Cell a
8.7637
Å
Cell b
8.7637
Å
Cell c
7.8308
Å
α angle
77.24
°
β angle
77.24
°
γ angle
25.77
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr2(PuS2)3
Dy
1.00 · 8.3%
Er
2.00 · 16.7%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0008
eV/atom
Formation energy
-2.2303
eV/atom
Corrected total energy
-108.2529
eV
Raw total energy
-104.2722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
22.7398
Total magnetisation
-5.6783
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

ErPuS2 DyPuS2

Computed at

2024-11-09 04:06:26.520580

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: agm033186375).

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 agm033186375
data_agm033186375
_cell_length_a     8.76372
_cell_length_b     8.76372
_cell_length_c     7.83076
_cell_angle_alpha  77.23893
_cell_angle_beta   77.23893
_cell_angle_gamma  25.77493
_cell_volume       254.71909
_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
  Er1 Er 0.16637 0.16637 0.66432 1.00000
  Er2 Er 0.83363 0.83363 0.33568 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16598 0.16598 0.16580 1.00000
  Pu3 Pu 0.83402 0.83402 0.83420 1.00000
  S1 S 0.66654 0.66654 0.91167 1.00000
  S2 S 0.33116 0.33116 0.58033 1.00000
  S3 S 0.33346 0.33346 0.08833 1.00000
  S4 S 0.99764 0.99764 0.24905 1.00000
  S5 S 0.00236 0.00236 0.75095 1.00000
  S6 S 0.66884 0.66884 0.41967 1.00000
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