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Y2PuSe3

Alexandria ALEX

Alex-ID: agm034808837 · Space group: C2/m (#12)

Basic Information

Formula
Y2PuSe3
Alex-ID
agm034808837
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
293.48
ų
Cell a
9.1884
Å
Cell b
9.1884
Å
Cell c
8.2317
Å
α angle
76.75
°
β angle
103.25
°
γ angle
154.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2PuSe3
Y
4.00 · 33.3%
Pu
2.00 · 16.7%
Se
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-1.7120
eV/atom
Corrected total energy
-96.0039
eV
Raw total energy
-96.0039
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
18.5327
Total magnetisation
11.7814
μB

Additional Information

Prototype ID

AB2C3_367_spg8

Decomposition

Y2PuSe3

Computed at

2025-01-01 05:57:57

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: agm034808837).

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 agm034808837
data_agm034808837
_cell_length_a     9.18839
_cell_length_b     9.18839
_cell_length_c     8.23166
_cell_angle_alpha  76.74887
_cell_angle_beta   103.25113
_cell_angle_gamma  154.24868
_cell_volume       293.47569
_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 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.83271 0.16729 0.16685 1.00000
  Y3 Y 0.16729 0.83271 0.83315 1.00000
  Y4 Y 0.50000 0.50000 0.00000 1.00000
  Pu1 Pu 0.83414 0.16586 0.66709 1.00000
  Pu2 Pu 0.16586 0.83414 0.33291 1.00000
  Se1 Se 0.33374 0.66626 0.92022 1.00000
  Se2 Se 0.66600 0.33400 0.58519 1.00000
  Se3 Se 0.66626 0.33374 0.07978 1.00000
  Se4 Se 0.99825 0.00175 0.24912 1.00000
  Se5 Se 0.00175 0.99825 0.75088 1.00000
  Se6 Se 0.33400 0.66600 0.41481 1.00000
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