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Dy2Er(PuS2)3

Alexandria ALEX

Alex-ID: agm033994133 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Er(PuS2)3
Alex-ID
agm033994133
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
256.21
ų
Cell a
8.7726
Å
Cell b
8.7726
Å
Cell c
7.8490
Å
α angle
77.00
°
β angle
77.00
°
γ angle
25.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Er(PuS2)3
Dy
2.00 · 16.7%
Er
1.00 · 8.3%
Pu
3.00 · 25.0%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-2.2334
eV/atom
Corrected total energy
-108.3311
eV
Raw total energy
-104.3503
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
23.5473
Total magnetisation
17.1247
μB

Additional Information

Prototype ID

AB2C3D6_201_spg12

Decomposition

ErPuS2 DyPuS2

Computed at

2024-11-13 20:24:47.065301

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: agm033994133).

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 agm033994133
data_agm033994133
_cell_length_a     8.77261
_cell_length_b     8.77261
_cell_length_c     7.84902
_cell_angle_alpha  77.00373
_cell_angle_beta   77.00373
_cell_angle_gamma  25.84384
_cell_volume       256.21230
_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 0.83219 0.83219 0.33464 1.00000
  Dy2 Dy 0.16781 0.16781 0.66536 1.00000
  Er1 Er 0.50000 0.50000 0.50000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.16608 0.16608 0.16716 1.00000
  Pu3 Pu 0.83392 0.83392 0.83284 1.00000
  S1 S 0.33463 0.33463 0.57949 1.00000
  S2 S 0.66697 0.66697 0.91572 1.00000
  S3 S 0.66537 0.66537 0.42051 1.00000
  S4 S 0.00160 0.00160 0.74460 1.00000
  S5 S 0.99840 0.99840 0.25540 1.00000
  S6 S 0.33303 0.33303 0.08428 1.00000
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