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Y4PuSe5

Alexandria ALEX

Alex-ID: agm006088044 · Space group: Immm (#71)

Basic Information

Formula
Y4PuSe5
Alex-ID
agm006088044
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
243.12
ų
Cell a
4.1117
Å
Cell b
5.7859
Å
Cell c
10.8181
Å
α angle
105.51
°
β angle
100.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y4PuSe5
Y
4.00 · 40.0%
Pu
1.00 · 10.0%
Se
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0038
eV/atom
Formation energy
-1.7354
eV/atom
Corrected total energy
-74.9915
eV
Raw total energy
-74.9915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
9.3478
Total magnetisation
5.8889
μB

Additional Information

Prototype ID

AB4C5_34_spg71

Decomposition

Y5PuSe6 Y3PuSe4

Computed at

2023-10-18 03:13:33

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: agm006088044).

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 agm006088044
data_agm006088044
_cell_length_a     4.11169
_cell_length_b     5.78593
_cell_length_c     10.81805
_cell_angle_alpha  105.51080
_cell_angle_beta   100.95502
_cell_angle_gamma  90.00001
_cell_volume       243.11695
_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 0.40081 0.40081 0.80161 1.00000
  Y2 Y 0.80133 0.80133 0.60265 1.00000
  Y3 Y 0.19867 0.19867 0.39735 1.00000
  Y4 Y 0.59919 0.59919 0.19839 1.00000
  Pu1 Pu 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.60096 0.10096 0.20191 1.00000
  Se2 Se 0.79966 0.29966 0.59932 1.00000
  Se3 Se 0.20034 0.70034 0.40068 1.00000
  Se4 Se 0.00000 0.50000 0.00000 1.00000
  Se5 Se 0.39904 0.89904 0.79809 1.00000
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