Navigation

HEAS Data Platform · Materials Science Database

DyErPuS3

Alexandria ALEX

Alex-ID: agm047155045 · Space group: P2_1/m (#11)

Basic Information

Formula
DyErPuS3
Alex-ID
agm047155045
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
252.44
ų
Cell a
6.7834
Å
Cell b
3.9140
Å
Cell c
9.5079
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyErPuS3
Dy
2.00 · 16.7%
Er
2.00 · 16.7%
Pu
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.2715
eV/atom
Corrected total energy
-99.0192
eV
Raw total energy
-95.0385
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
11.4392
Total magnetisation
11.3645
μB

Additional Information

Prototype ID

ABCD3_927_spg11

Decomposition

DyErPuS3

Computed at

2025-01-16 06:34:16

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: agm047155045).

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 agm047155045
data_agm047155045
_cell_length_a     6.78341
_cell_length_b     3.91400
_cell_length_c     9.50791
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00017
_cell_angle_gamma  90.00000
_cell_volume       252.43724
_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 0.08305 0.25000 0.33127 1.00000
  Dy2 Dy 0.91695 0.75000 0.66873 1.00000
  Er1 Er 0.41639 0.25000 0.67018 1.00000
  Er2 Er 0.58361 0.75000 0.32982 1.00000
  Pu1 Pu 0.75022 0.25000 0.99912 1.00000
  Pu2 Pu 0.24978 0.75000 0.00088 1.00000
  S1 S 0.58155 0.75000 0.82948 1.00000
  S2 S 0.41845 0.25000 0.17052 1.00000
  S3 S 0.08503 0.25000 0.83053 1.00000
  S4 S 0.91497 0.75000 0.16947 1.00000
  S5 S 0.25441 0.75000 0.50097 1.00000
  S6 S 0.74559 0.25000 0.49903 1.00000
Get direct link