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Pu6AsSe3S2

Alexandria ALEX

Alex-ID: agm004635642 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pu6AsSe3S2
Alex-ID
agm004635642
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
291.66
ų
Cell a
7.0818
Å
Cell b
7.0818
Å
Cell c
7.1209
Å
α angle
99.55
°
β angle
99.55
°
γ angle
120.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu6AsSe3S2
Pu
6.00 · 50.0%
As
1.00 · 8.3%
Se
3.00 · 25.0%
S
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0062
eV/atom
Formation energy
-1.6372
eV/atom
Corrected total energy
-129.0139
eV
Raw total energy
-127.6870
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
54.9251
Total magnetisation
33.7421
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Pu10As3Se7 Pu6AsSe5 PuS

Computed at

2022-06-29 22:19:58.743833

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: agm004635642).

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 agm004635642
data_agm004635642
_cell_length_a     7.08180
_cell_length_b     7.08180
_cell_length_c     7.12094
_cell_angle_alpha  99.54696
_cell_angle_beta   99.54696
_cell_angle_gamma  120.03186
_cell_volume       291.65984
_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 0.92019 0.57996 0.76077 1.00000
  Pu2 Pu 0.73885 0.73885 0.23759 1.00000
  Pu3 Pu 0.07981 0.42004 0.23923 1.00000
  Pu4 Pu 0.57996 0.92019 0.76077 1.00000
  Pu5 Pu 0.26115 0.26115 0.76241 1.00000
  Pu6 Pu 0.42004 0.07981 0.23923 1.00000
  As1 As 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.16379 0.83621 0.50000 1.00000
  Se2 Se 0.83621 0.16379 0.50000 1.00000
  Se3 Se 0.50000 0.50000 0.50000 1.00000
  S1 S 0.33298 0.66702 0.00000 1.00000
  S2 S 0.66702 0.33298 0.00000 1.00000
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