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YPu2Se9

Alexandria ALEX

Alex-ID: agm102006201 · Space group: P1 (#1)

Basic Information

Formula
YPu2Se9
Alex-ID
agm102006201
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
300.77
ų
Cell a
4.0928
Å
Cell b
8.8589
Å
Cell c
9.2709
Å
α angle
64.45
°
β angle
85.07
°
γ angle
82.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
YPu2Se9
Y
1.00 · 8.3%
Pu
2.00 · 16.7%
Se
9.00 · 75.0%

Energy & Stability

Energy above hull
0.1114
eV/atom
Formation energy
-0.9393
eV/atom
Corrected total energy
-77.8140
eV
Raw total energy
-77.8140
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
18.1313
Total magnetisation
8.9866
μB

Additional Information

Prototype ID

AB2C9_170_spg12

Decomposition

PuSe2 Y2Se3 Se

Computed at

2025-05-21 07:07:59

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: agm102006201).

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 agm102006201
data_agm102006201
_cell_length_a     4.09279
_cell_length_b     8.85889
_cell_length_c     9.27093
_cell_angle_alpha  64.45062
_cell_angle_beta   85.06722
_cell_angle_gamma  82.95067
_cell_volume       300.77370
_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 0.01345 0.84505 0.13765 1.00000
  Pu1 Pu 0.24623 0.26807 0.29360 1.00000
  Pu2 Pu 0.86880 0.77393 0.60312 1.00000
  Se1 Se 0.49277 0.01827 0.90502 1.00000
  Se2 Se 0.95469 0.52510 0.44476 1.00000
  Se3 Se 0.06012 0.47372 0.93253 1.00000
  Se4 Se 0.66140 0.56186 0.20414 1.00000
  Se5 Se 0.41042 0.91009 0.34469 1.00000
  Se6 Se 0.34543 0.79951 0.83439 1.00000
  Se7 Se 0.40532 0.48881 0.69513 1.00000
  Se8 Se 0.74967 0.12641 0.51994 1.00000
  Se9 Se 0.79170 0.20917 0.08503 1.00000
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