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Ag2PS3

Alexandria ALEX

Alex-ID: agm003433263 · Space group: C2/m (#12)

Basic Information

Formula
Ag2PS3
Alex-ID
agm003433263
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
222.70
ų
Cell a
6.1652
Å
Cell b
6.4853
Å
Cell c
6.7913
Å
α angle
80.09
°
β angle
68.78
°
γ angle
61.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PS3
Ag
4.00 · 33.3%
P
2.00 · 16.7%
S
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2209
eV/atom
Formation energy
-0.2846
eV/atom
Corrected total energy
-50.4043
eV
Raw total energy
-46.4236
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
6.1193
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_935_spg12

Decomposition

P4S3 P4S7 Ag3PS4

Computed at

2022-02-13 23:17:24.843023

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: agm003433263).

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 agm003433263
data_agm003433263
_cell_length_a     6.16522
_cell_length_b     6.48534
_cell_length_c     6.79130
_cell_angle_alpha  80.09178
_cell_angle_beta   68.77632
_cell_angle_gamma  61.61984
_cell_volume       222.70097
_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 0.00000 0.00000 0.00000 1.00000
  Ag2 Ag 0.50000 0.00000 0.50000 1.00000
  Ag3 Ag 0.16252 0.67497 0.50000 1.00000
  Ag4 Ag 0.83748 0.32503 0.50000 1.00000
  P1 P 0.68159 0.63682 1.00000 1.00000
  P2 P 0.31841 0.36318 0.00000 1.00000
  S1 S 0.43319 0.62615 0.79271 1.00000
  S2 S 0.26180 0.00000 0.27399 1.00000
  S3 S 0.56681 0.37385 0.20729 1.00000
  S4 S 0.94066 0.62615 0.20729 1.00000
  S5 S 0.05934 0.37385 0.79271 1.00000
  S6 S 0.73820 0.00000 0.72601 1.00000
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