Navigation

HEAS Data Platform · Materials Science Database

Dy3YPu3Se8

Alexandria ALEX

Alex-ID: agm045449552 · Space group: R-3m (#166)

Basic Information

Formula
Dy3YPu3Se8
Alex-ID
agm045449552
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
390.68
ų
Cell a
8.1958
Å
Cell b
8.1958
Å
Cell c
8.1958
Å
α angle
60.16
°
β angle
60.16
°
γ angle
60.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3YPu3Se8
Dy
3.00 · 20.0%
Y
1.00 · 6.7%
Pu
3.00 · 20.0%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
-1.7277
eV/atom
Corrected total energy
-117.1102
eV
Raw total energy
-117.1102
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
32.4793
Total magnetisation
17.4278
μB

Additional Information

Prototype ID

AB3C3D8_3_spg12

Decomposition

Dy3Se4 Dy2Se3 DyY4Pu3Se8 PuSe

Computed at

2025-02-06 13:52:53

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: agm045449552).

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 agm045449552
data_agm045449552
_cell_length_a     8.19578
_cell_length_b     8.19578
_cell_length_c     8.19578
_cell_angle_alpha  60.15883
_cell_angle_beta   60.15883
_cell_angle_gamma  60.15883
_cell_volume       390.67509
_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 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.24865 0.24865 0.24865 1.00000
  Se2 Se 0.75135 0.75135 0.75135 1.00000
  Se3 Se 0.74944 0.74944 0.24605 1.00000
  Se4 Se 0.25056 0.25056 0.75395 1.00000
  Se5 Se 0.24605 0.74944 0.74944 1.00000
  Se6 Se 0.75395 0.25056 0.25056 1.00000
  Se7 Se 0.74944 0.24605 0.74944 1.00000
  Se8 Se 0.25056 0.75395 0.25056 1.00000
Get direct link