Navigation

HEAS Data Platform · Materials Science Database

PuSi(AgS2)2

Alexandria ALEX

Alex-ID: agm004868898 · Space group: Imma (#74)

Basic Information

Formula
PuSi(AgS2)2
Alex-ID
agm004868898
Elements
4
Sites
16
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
317.85
ų
Cell a
7.7337
Å
Cell b
7.7337
Å
Cell c
7.8806
Å
α angle
120.66
°
β angle
120.66
°
γ angle
92.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PuSi(AgS2)2
Pu
2.00 · 12.5%
Si
2.00 · 12.5%
Ag
4.00 · 25.0%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.2688
eV/atom
Formation energy
-0.8715
eV/atom
Corrected total energy
-97.8782
eV
Raw total energy
-92.5705
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0034
eV
DOS at Fermi level
20.6346
Total magnetisation
9.5316
μB

Additional Information

Prototype ID

ABC2D4_272_spg15

Decomposition

Pu2S3 Si(Ag4S3)2 SiS2 Ag

Computed at

2023-01-29 13:17:54.868256

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: agm004868898).

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 agm004868898
data_agm004868898
_cell_length_a     7.73369
_cell_length_b     7.73365
_cell_length_c     7.88061
_cell_angle_alpha  120.66500
_cell_angle_beta   120.65950
_cell_angle_gamma  92.54796
_cell_volume       317.84646
_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 0.50000 0.00001 1.00000
  Pu2 Pu 1.00000 0.50000 0.49999 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.99999 0.00000 1.00000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
  Ag4 Ag 0.50000 0.50000 1.00000 1.00000
  S1 S 0.22372 0.78211 0.00308 1.00000
  S2 S 0.71796 0.27626 0.49689 1.00000
  S3 S 0.28204 0.72373 0.50311 1.00000
  S4 S 0.77630 0.21789 0.99692 1.00000
  S5 S 0.75505 0.74582 0.97160 1.00000
  S6 S 0.75423 0.74495 0.52839 1.00000
  S7 S 0.24576 0.25506 0.47161 1.00000
  S8 S 0.24494 0.25418 0.02841 1.00000
Get direct link