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Dy2PuScSe4

Alexandria ALEX

Alex-ID: agm079103100 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Dy2PuScSe4
Alex-ID
agm079103100
Elements
4
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
186.88
ų
Cell a
7.0137
Å
Cell b
7.0137
Å
Cell c
4.0200
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2PuScSe4
Dy
2.00 · 25.0%
Pu
1.00 · 12.5%
Sc
1.00 · 12.5%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0149
eV/atom
Formation energy
-1.6667
eV/atom
Corrected total energy
-57.1673
eV
Raw total energy
-57.1673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0160
eV
DOS at Fermi level
9.5294
Total magnetisation
5.9090
μB

Additional Information

Prototype ID

ABC2D4_222_spg10

Decomposition

Dy2PuSe3 ScSe

Computed at

2025-07-01 10:56:21

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: agm079103100).

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 agm079103100
data_agm079103100
_cell_length_a     7.01369
_cell_length_b     7.01369
_cell_length_c     4.02003
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.08822
_cell_volume       186.87947
_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 0.50000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.74300 0.25700 0.50000 1.00000
  Se2 Se 0.25700 0.74300 0.50000 1.00000
  Se3 Se 0.26327 0.26327 0.00000 1.00000
  Se4 Se 0.73673 0.73673 0.00000 1.00000
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