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YEr2(PuSe2)3

Alexandria ALEX

Alex-ID: agm032124936 · Space group: C2/m (#12)

Basic Information

Formula
YEr2(PuSe2)3
Alex-ID
agm032124936
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
292.20
ų
Cell a
7.0583
Å
Cell b
7.0583
Å
Cell c
7.1698
Å
α angle
80.54
°
β angle
80.54
°
γ angle
119.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YEr2(PuSe2)3
Y
1.00 · 8.3%
Er
2.00 · 16.7%
Pu
3.00 · 25.0%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-1.6542
eV/atom
Corrected total energy
-99.3789
eV
Raw total energy
-99.3789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
25.6733
Total magnetisation
17.7610
μB

Additional Information

Prototype ID

AB2C3D6_1_spg12

Decomposition

YPuSe2 ErPuSe2

Computed at

2024-11-08 23:42:43.339054

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: agm032124936).

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 agm032124936
data_agm032124936
_cell_length_a     7.05833
_cell_length_b     7.05833
_cell_length_c     7.16983
_cell_angle_alpha  80.54330
_cell_angle_beta   80.54330
_cell_angle_gamma  119.98976
_cell_volume       292.20212
_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 0.00000 0.00000 1.00000
  Er1 Er 0.66689 0.33311 0.00000 1.00000
  Er2 Er 0.33311 0.66689 0.00000 1.00000
  Pu1 Pu 0.83444 0.16556 0.50000 1.00000
  Pu2 Pu 0.16556 0.83444 0.50000 1.00000
  Pu3 Pu 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.58324 0.91904 0.24278 1.00000
  Se2 Se 0.74466 0.74466 0.75828 1.00000
  Se3 Se 0.41676 0.08096 0.75722 1.00000
  Se4 Se 0.91904 0.58324 0.24278 1.00000
  Se5 Se 0.25534 0.25534 0.24172 1.00000
  Se6 Se 0.08096 0.41676 0.75722 1.00000
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