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DyPuSe2

Alexandria ALEX

Alex-ID: agm035320792 · Space group: C2/m (#12)

Basic Information

Formula
DyPuSe2
Alex-ID
agm035320792
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.09
ų
Cell a
9.1862
Å
Cell b
9.1862
Å
Cell c
8.2278
Å
α angle
77.04
°
β angle
77.04
°
γ angle
25.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyPuSe2
Dy
3.00 · 25.0%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0034
eV/atom
Formation energy
-1.6638
eV/atom
Corrected total energy
-97.7166
eV
Raw total energy
-97.7166
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
27.2651
Total magnetisation
17.5453
μB

Additional Information

Prototype ID

ABC2_11079_spg12

Decomposition

DyPuSe2

Computed at

2024-11-02 23:57:40.671015

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: agm035320792).

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 agm035320792
data_agm035320792
_cell_length_a     9.18621
_cell_length_b     9.18621
_cell_length_c     8.22781
_cell_angle_alpha  77.03638
_cell_angle_beta   77.03638
_cell_angle_gamma  25.80122
_cell_volume       294.08926
_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 0.83235 0.83235 0.83465 1.00000
  Dy2 Dy 0.16765 0.16765 0.16535 1.00000
  Dy3 Dy 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.50000 1.00000
  Pu2 Pu 0.16578 0.16578 0.66751 1.00000
  Pu3 Pu 0.83422 0.83422 0.33249 1.00000
  Se1 Se 0.33379 0.33379 0.07911 1.00000
  Se2 Se 0.66711 0.66711 0.41400 1.00000
  Se3 Se 0.66621 0.66621 0.92089 1.00000
  Se4 Se 0.00201 0.00201 0.24583 1.00000
  Se5 Se 0.99799 0.99799 0.75417 1.00000
  Se6 Se 0.33289 0.33289 0.58600 1.00000
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