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Y3Er(PuSe2)4

Alexandria ALEX

Alex-ID: agm090467413 · Space group: R-3m (#166)

Basic Information

Formula
Y3Er(PuSe2)4
Alex-ID
agm090467413
Elements
4
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
392.40
ų
Cell a
8.2149
Å
Cell b
8.2149
Å
Cell c
8.2149
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Er(PuSe2)4
Y
3.00 · 18.8%
Er
1.00 · 6.3%
Pu
4.00 · 25.0%
Se
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0004
eV/atom
Formation energy
-1.6686
eV/atom
Corrected total energy
-135.9016
eV
Raw total energy
-135.9015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
31.8689
Total magnetisation
23.6086
μB

Additional Information

Prototype ID

AB3C4D8_146_spg166

Decomposition

YPuSe2 ErPuSe2

Computed at

2025-03-24 08:54:26

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: agm090467413).

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 agm090467413
data_agm090467413
_cell_length_a     8.21486
_cell_length_b     8.21486
_cell_length_c     8.21486
_cell_angle_alpha  60.04534
_cell_angle_beta   60.04534
_cell_angle_gamma  60.04534
_cell_volume       392.40181
_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
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Pu1 Pu 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.50000 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.00000 1.00000
  Pu4 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.75293 0.24428 0.75293 1.00000
  Se2 Se 0.24707 0.75572 0.24707 1.00000
  Se3 Se 0.24428 0.75293 0.75293 1.00000
  Se4 Se 0.75572 0.24707 0.24707 1.00000
  Se5 Se 0.75293 0.75293 0.24428 1.00000
  Se6 Se 0.24707 0.24707 0.75572 1.00000
  Se7 Se 0.24866 0.24866 0.24866 1.00000
  Se8 Se 0.75134 0.75134 0.75134 1.00000
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