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Pu3Se2S

Alexandria ALEX

Alex-ID: agm034871732 · Space group: I4/mmm (#139)

Basic Information

Formula
Pu3Se2S
Alex-ID
agm034871732
Elements
3
Sites
6
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
146.27
ų
Cell a
9.1601
Å
Cell b
9.1601
Å
Cell c
9.1601
Å
α angle
154.12
°
β angle
154.12
°
γ angle
36.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3Se2S
Pu
3.00 · 50.0%
Se
2.00 · 33.3%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0164
eV/atom
Formation energy
-1.6939
eV/atom
Corrected total energy
-64.2681
eV
Raw total energy
-63.6046
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
26.5440
Total magnetisation
17.2393
μB

Additional Information

Prototype ID

AB2C3_4685_spg139

Decomposition

PuSe PuS

Computed at

2025-04-15 16:12:48

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: agm034871732).

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 agm034871732
data_agm034871732
_cell_length_a     9.16012
_cell_length_b     9.16012
_cell_length_c     9.16012
_cell_angle_alpha  154.11684
_cell_angle_beta   154.11684
_cell_angle_gamma  36.92980
_cell_volume       146.26505
_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 0.50000 0.50000 0.00000 1.00000
  Pu2 Pu 0.83828 0.83828 0.00000 1.00000
  Pu3 Pu 0.16172 0.16172 0.00000 1.00000
  Se1 Se 0.66807 0.66807 0.00000 1.00000
  Se2 Se 0.33193 0.33193 0.00000 1.00000
  S1 S 0.00000 0.00000 0.00000 1.00000
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