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DyEr(PuSe2)2

Alexandria ALEX

Alex-ID: agm034456668 · Space group: P2/m (#10)

Basic Information

Formula
DyEr(PuSe2)2
Alex-ID
agm034456668
Elements
4
Sites
8
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
194.90
ų
Cell a
4.0783
Å
Cell b
7.0578
Å
Cell c
7.1694
Å
α angle
70.81
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyEr(PuSe2)2
Dy
1.00 · 12.5%
Er
1.00 · 12.5%
Pu
2.00 · 25.0%
Se
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0015
eV/atom
Formation energy
-1.6543
eV/atom
Corrected total energy
-65.0269
eV
Raw total energy
-65.0269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
17.4354
Total magnetisation
11.7882
μB

Additional Information

Prototype ID

ABC2D4_47_spg10

Decomposition

DyPuSe2 ErPuSe2

Computed at

2024-11-13 15:15:22.789754

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: agm034456668).

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 agm034456668
data_agm034456668
_cell_length_a     4.07833
_cell_length_b     7.05781
_cell_length_c     7.16938
_cell_angle_alpha  70.81200
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.89948
_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 0.50000 0.50000 0.00000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.00000 0.50000 0.50000 1.00000
  Pu2 Pu 0.50000 0.00000 0.50000 1.00000
  Se1 Se 0.00000 0.25057 0.24343 1.00000
  Se2 Se 0.00000 0.74943 0.75657 1.00000
  Se3 Se 0.50000 0.75417 0.24212 1.00000
  Se4 Se 0.50000 0.24583 0.75788 1.00000
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