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PuAg5S6

Alexandria ALEX

Alex-ID: agm003676793 · Space group: C2/m (#12)

Basic Information

Formula
PuAg5S6
Alex-ID
agm003676793
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
237.54
ų
Cell a
6.6495
Å
Cell b
6.8191
Å
Cell c
6.5546
Å
α angle
58.66
°
β angle
79.43
°
γ angle
69.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuAg5S6
Pu
1.00 · 8.3%
Ag
5.00 · 41.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0786
eV/atom
Formation energy
-0.6504
eV/atom
Corrected total energy
-61.1576
eV
Raw total energy
-57.1768
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0032
eV
DOS at Fermi level
12.0198
Total magnetisation
3.3405
μB

Additional Information

Prototype ID

AB5C6_8_spg12

Decomposition

AgS2 Ag2S PuS3

Computed at

2022-04-10 04:06:56.399915

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: agm003676793).

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 agm003676793
data_agm003676793
_cell_length_a     6.64948
_cell_length_b     6.81912
_cell_length_c     6.55464
_cell_angle_alpha  58.65600
_cell_angle_beta   79.43331
_cell_angle_gamma  69.35757
_cell_volume       237.53929
_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 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.50000 0.14837 0.70327 1.00000
  Ag2 Ag 0.00000 0.32265 0.35470 1.00000
  Ag3 Ag 0.50000 0.50000 0.00000 1.00000
  Ag4 Ag 0.00000 0.67735 0.64530 1.00000
  Ag5 Ag 0.50000 0.85163 0.29673 1.00000
  S1 S 0.73135 0.06173 0.33081 1.00000
  S2 S 0.26865 0.60746 0.33081 1.00000
  S3 S 0.20939 0.27834 1.00000 1.00000
  S4 S 0.79061 0.72166 0.00000 1.00000
  S5 S 0.73135 0.39254 0.66919 1.00000
  S6 S 0.26865 0.93827 0.66919 1.00000
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