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Pu4Se5

Alexandria ALEX

Alex-ID: agm003292525 · Space group: Immm (#71)

Basic Information

Formula
Pu4Se5
Alex-ID
agm003292525
Elements
2
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
200.86
ų
Cell a
3.5230
Å
Cell b
7.8247
Å
Cell c
7.8247
Å
α angle
76.39
°
β angle
76.99
°
γ angle
76.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu4Se5
Pu
4.00 · 44.4%
Se
5.00 · 55.6%

Energy & Stability

Energy above hull
1.0368
eV/atom
Formation energy
-0.5158
eV/atom
Corrected total energy
-79.4232
eV
Raw total energy
-79.4231
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0054
eV
DOS at Fermi level
10.0964
Total magnetisation
5.7611
μB

Additional Information

Prototype ID

A4B5_80_spg71

Decomposition

PuSe Pu3Se4

Computed at

2022-01-17 02:22:37.965482

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: agm003292525).

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 agm003292525
data_agm003292525
_cell_length_a     3.52300
_cell_length_b     7.82468
_cell_length_c     7.82468
_cell_angle_alpha  76.39124
_cell_angle_beta   76.98973
_cell_angle_gamma  76.98973
_cell_volume       200.85686
_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
  Pu1 Pu 0.31160 0.64200 0.73482 1.00000
  Pu2 Pu 0.31160 0.06815 0.30867 1.00000
  Pu3 Pu 0.68840 0.69133 0.93185 1.00000
  Pu4 Pu 0.68840 0.26518 0.35800 1.00000
  Se1 Se 0.00000 0.94143 0.05857 1.00000
  Se2 Se 1.00000 0.39191 0.60809 1.00000
  Se3 Se 0.00000 0.66667 0.33333 1.00000
  Se4 Se 0.29754 0.36912 0.03578 1.00000
  Se5 Se 0.70246 0.96422 0.63088 1.00000
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