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Ag5PS8

Alexandria ALEX

Alex-ID: agm006116668 · Space group: I-4 (#82)

Basic Information

Formula
Ag5PS8
Alex-ID
agm006116668
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
346.52
ų
Cell a
8.4019
Å
Cell b
8.4019
Å
Cell c
8.4019
Å
α angle
96.14
°
β angle
96.14
°
γ angle
141.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag5PS8
Ag
5.00 · 35.7%
P
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.2833
eV/atom
Formation energy
-0.1970
eV/atom
Corrected total energy
-55.4430
eV
Raw total energy
-50.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0677
eV
DOS at Fermi level
2.2207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_190_spg82

Decomposition

Ag3PS4 AgS2

Computed at

2023-08-13 17:45:53.067561

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: agm006116668).

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 agm006116668
data_agm006116668
_cell_length_a     8.40188
_cell_length_b     8.40188
_cell_length_c     8.40188
_cell_angle_alpha  96.14311
_cell_angle_beta   96.14310
_cell_angle_gamma  141.81103
_cell_volume       346.51504
_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
  Ag1 Ag 0.89451 0.40632 0.81503 1.00000
  Ag2 Ag 0.59368 0.40871 0.48819 1.00000
  Ag3 Ag 0.59129 0.07948 0.18497 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.92052 0.10549 0.51181 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  S1 S 0.11198 0.79751 0.29376 1.00000
  S2 S 0.20249 0.49625 0.31447 1.00000
  S3 S 0.55932 0.77703 0.24295 1.00000
  S4 S 0.22297 0.46591 0.78228 1.00000
  S5 S 0.68363 0.44068 0.21772 1.00000
  S6 S 0.18178 0.88802 0.68553 1.00000
  S7 S 0.50375 0.81822 0.70624 1.00000
  S8 S 0.53409 0.31637 0.75705 1.00000
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