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Pu3(AgS2)4

Alexandria ALEX

Alex-ID: agm005706098 · Space group: R-3m (#166)

Basic Information

Formula
Pu3(AgS2)4
Alex-ID
agm005706098
Elements
3
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
356.56
ų
Cell a
7.9298
Å
Cell b
7.9298
Å
Cell c
7.9895
Å
α angle
60.25
°
β angle
60.25
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pu3(AgS2)4
Pu
3.00 · 20.0%
Ag
4.00 · 26.7%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0717
eV/atom
Formation energy
-1.1854
eV/atom
Corrected total energy
-105.2007
eV
Raw total energy
-99.8930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
27.3509
Total magnetisation
12.1889
μB

Additional Information

Prototype ID

A3B4C8_7_spg166

Decomposition

Ag2S PuS2

Computed at

2023-06-29 18:58:27.542948

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: agm005706098).

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 agm005706098
data_agm005706098
_cell_length_a     7.92979
_cell_length_b     7.92979
_cell_length_c     7.98946
_cell_angle_alpha  60.24663
_cell_angle_beta   60.24663
_cell_angle_gamma  60.00001
_cell_volume       356.56192
_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 0.50000 0.00000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.50000 1.00000
  Pu3 Pu 0.00000 0.50000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.36090 0.36090 0.91730 1.00000
  Ag3 Ag 0.50000 0.50000 0.50000 1.00000
  Ag4 Ag 0.63910 0.63910 0.08270 1.00000
  S1 S 0.23753 0.23753 0.28742 1.00000
  S2 S 0.22847 0.75169 0.26816 1.00000
  S3 S 0.75169 0.75169 0.26816 1.00000
  S4 S 0.75169 0.22847 0.26816 1.00000
  S5 S 0.76247 0.76247 0.71258 1.00000
  S6 S 0.77153 0.24831 0.73184 1.00000
  S7 S 0.24831 0.24831 0.73184 1.00000
  S8 S 0.24831 0.77153 0.73184 1.00000
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