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Pu3PS6

Alexandria ALEX

Alex-ID: agm003575853 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Pu3PS6
Alex-ID
agm003575853
Elements
3
Sites
20
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
466.40
ų
Cell a
6.5148
Å
Cell b
8.5952
Å
Cell c
8.5952
Å
α angle
104.29
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3PS6
Pu
6.00 · 30.0%
P
2.00 · 10.0%
S
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1608
eV/atom
Formation energy
-1.5811
eV/atom
Corrected total energy
-177.9635
eV
Raw total energy
-170.0020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
59.6467
Total magnetisation
10.0938
μB

Additional Information

Prototype ID

AB3C6_292_spg36

Decomposition

PuPS4 P4S3 Pu2S3

Computed at

2022-04-01 04:39:26.754780

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: agm003575853).

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 agm003575853
data_agm003575853
_cell_length_a     6.51483
_cell_length_b     8.59516
_cell_length_c     8.59516
_cell_angle_alpha  104.28946
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.40430
_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 0.48515 0.91865 0.72694 1.00000
  Pu2 Pu 0.98515 0.72694 0.91865 1.00000
  Pu3 Pu 0.39268 0.39840 0.60160 1.00000
  Pu4 Pu 0.89268 0.60160 0.39840 1.00000
  Pu5 Pu 0.98515 0.08135 0.27306 1.00000
  Pu6 Pu 0.48515 0.27306 0.08135 1.00000
  P1 P 0.99509 0.19149 0.80851 1.00000
  P2 P 0.49509 0.80851 0.19149 1.00000
  S1 S 0.18967 0.69076 0.63714 1.00000
  S2 S 0.68967 0.63714 0.69076 1.00000
  S3 S 0.16432 0.41587 0.89464 1.00000
  S4 S 0.66432 0.89464 0.41587 1.00000
  S5 S 0.24736 0.00480 0.99520 1.00000
  S6 S 0.67195 0.23691 0.76309 1.00000
  S7 S 0.17195 0.76309 0.23691 1.00000
  S8 S 0.74736 0.99520 0.00480 1.00000
  S9 S 0.16432 0.10536 0.58413 1.00000
  S10 S 0.66432 0.58413 0.10536 1.00000
  S11 S 0.18967 0.36286 0.30924 1.00000
  S12 S 0.68967 0.30924 0.36286 1.00000
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