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AgPSe4

Alexandria ALEX

Alex-ID: agm002233652 · Space group: P-1 (#2)

Basic Information

Formula
AgPSe4
Alex-ID
agm002233652
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
407.72
ų
Cell a
6.2831
Å
Cell b
7.6591
Å
Cell c
8.7779
Å
α angle
79.61
°
β angle
86.77
°
γ angle
78.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgPSe4
P
2.00 · 16.7%
Se
8.00 · 66.7%
Ag
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0476
eV/atom
Formation energy
-0.0150
eV/atom
Corrected total energy
-44.6271
eV
Raw total energy
-44.6271
eV

Electronic Structure

Indirect band gap
0.5075
eV
Direct band gap
0.6603
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_136_spg2

Decomposition

Ag2PSe3 PSe Se

Computed at

2018-07-22 09:28:26

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: agm002233652).

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 agm002233652
data_agm002233652
_cell_length_a     6.28307
_cell_length_b     7.65911
_cell_length_c     8.77793
_cell_angle_alpha  79.61319
_cell_angle_beta   86.77157
_cell_angle_gamma  78.97476
_cell_volume       407.72283
_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
  P1 P 0.74155 0.25272 0.24518 1.00000
  P2 P 0.25845 0.74728 0.75482 1.00000
  Se1 Se 0.24836 0.69612 0.01140 1.00000
  Se2 Se 0.75164 0.30388 0.98860 1.00000
  Se3 Se 0.41044 0.26874 0.35259 1.00000
  Se4 Se 0.58956 0.73126 0.64741 1.00000
  Se5 Se 0.05054 0.02005 0.70919 1.00000
  Se6 Se 0.94946 0.97995 0.29081 1.00000
  Se7 Se 0.14234 0.53874 0.64992 1.00000
  Se8 Se 0.85766 0.46126 0.35008 1.00000
  Ag1 Ag 0.50000 0.50000 0.50000 1.00000
  Ag2 Ag 0.00000 0.00000 0.00000 1.00000
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