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Pu6PSe3S2

Alexandria ALEX

Alex-ID: agm035904189 · Space group: C2/m (#12)

Basic Information

Formula
Pu6PSe3S2
Alex-ID
agm035904189
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
282.84
ų
Cell a
9.0664
Å
Cell b
9.0664
Å
Cell c
8.1589
Å
α angle
76.85
°
β angle
103.15
°
γ angle
154.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6PSe3S2
Pu
6.00 · 50.0%
P
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0293
eV/atom
Formation energy
-1.6383
eV/atom
Corrected total energy
-129.7884
eV
Raw total energy
-128.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
50.3245
Total magnetisation
10.7638
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

Pu5PS4 Pu6PSe5 PuS

Computed at

2024-12-11 23:04:26

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: agm035904189).

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 agm035904189
data_agm035904189
_cell_length_a     9.06638
_cell_length_b     9.06638
_cell_length_c     8.15887
_cell_angle_alpha  76.84765
_cell_angle_beta   103.15235
_cell_angle_gamma  154.29676
_cell_volume       282.83630
_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 0.33627 0.66373 0.41222 1.00000
  Pu2 Pu 0.66954 0.33046 0.07342 1.00000
  Pu3 Pu 0.66373 0.33627 0.58778 1.00000
  Pu4 Pu 0.00363 0.99637 0.74071 1.00000
  Pu5 Pu 0.99637 0.00363 0.25929 1.00000
  Pu6 Pu 0.33046 0.66954 0.92658 1.00000
  P1 P 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.50000 0.50000 0.00000 1.00000
  Se2 Se 0.83356 0.16644 0.66874 1.00000
  Se3 Se 0.16644 0.83356 0.33126 1.00000
  S1 S 0.83284 0.16716 0.16468 1.00000
  S2 S 0.16716 0.83284 0.83532 1.00000
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