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Ag3PS4

Alexandria ALEX

Alex-ID: agm017135385 · Space group: I-42m (#121)

Alexandria Database API

Basic Information

Formula
Ag3PS4
Alex-ID
agm017135385
Elements
3
Sites
8
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
177.48
ų
Cell a
6.7957
Å
Cell b
6.7957
Å
Cell c
6.7957
Å
α angle
130.47
°
β angle
130.47
°
γ angle
72.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag3PS4
Ag
3.00 · 37.5%
P
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0115
eV/atom
Formation energy
-0.4960
eV/atom
Corrected total energy
-34.4410
eV
Raw total energy
-31.7872
eV

Electronic Structure

Indirect band gap
0.9889
eV
Direct band gap
1.2507
eV
DOS at Fermi level
-0.0177
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_448_spg229

Decomposition

Ag3PS4

Computed at

2024-08-04 17:38:17.999007

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: agm017135385).

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 agm017135385
data_agm017135385
_cell_length_a     6.79567
_cell_length_b     6.79567
_cell_length_c     6.79567
_cell_angle_alpha  130.46617
_cell_angle_beta   130.46617
_cell_angle_gamma  72.66261
_cell_volume       177.48310
_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 0.50000 0.50000 0.00000 1.00000
  Ag2 Ag 0.25000 0.75000 0.50000 1.00000
  Ag3 Ag 0.75000 0.25000 0.50000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  S1 S 0.89871 0.89871 0.57842 1.00000
  S2 S 0.32028 0.32028 0.42158 1.00000
  S3 S 0.10129 0.67972 0.00000 1.00000
  S4 S 0.67972 0.10129 0.00000 1.00000
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