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Dy2Y(PuSe2)3

Alexandria ALEX

Alex-ID: agm034982625 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y(PuSe2)3
Alex-ID
agm034982625
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
294.76
ų
Cell a
7.0879
Å
Cell b
7.0879
Å
Cell c
7.1757
Å
α angle
80.51
°
β angle
99.49
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y(PuSe2)3
Dy
2.00 · 16.7%
Y
1.00 · 8.3%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0168
eV/atom
Formation energy
-1.6695
eV/atom
Corrected total energy
-99.6442
eV
Raw total energy
-99.6442
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
26.0996
Total magnetisation
17.6898
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

Dy3Pu5Se8 DyPuSe2 DyY4Pu3Se8

Computed at

2024-12-23 15:02:54

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: agm034982625).

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 agm034982625
data_agm034982625
_cell_length_a     7.08793
_cell_length_b     7.08793
_cell_length_c     7.17568
_cell_angle_alpha  80.51424
_cell_angle_beta   99.48576
_cell_angle_gamma  60.00161
_cell_volume       294.75928
_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 0.33326 0.33326 0.50000 1.00000
  Dy2 Dy 0.66674 0.66674 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Pu1 Pu 0.16639 0.16639 0.00000 1.00000
  Pu2 Pu 0.83361 0.83361 0.00000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Se1 Se 0.41555 0.91835 0.74495 1.00000
  Se2 Se 0.25238 0.74762 0.25535 1.00000
  Se3 Se 0.58445 0.08165 0.25505 1.00000
  Se4 Se 0.08165 0.58445 0.74495 1.00000
  Se5 Se 0.74762 0.25238 0.74465 1.00000
  Se6 Se 0.91835 0.41555 0.25505 1.00000
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