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InAgPSe4

Alexandria ALEX

Alex-ID: agm005056331 · Space group: I-4 (#82)

Basic Information

Formula
InAgPSe4
Alex-ID
agm005056331
Elements
4
Sites
7
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
219.71
ų
Cell a
6.4882
Å
Cell b
6.4882
Å
Cell c
6.9489
Å
α angle
117.83
°
β angle
117.83
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InAgPSe4
In
1.00 · 14.3%
Ag
1.00 · 14.3%
P
1.00 · 14.3%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.1694
eV/atom
Formation energy
-0.1048
eV/atom
Corrected total energy
-25.7270
eV
Raw total energy
-25.7270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7631
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABCD4_27_spg82

Decomposition

InAg(PSe3)2 InAgSe2

Computed at

2022-07-16 11:53:49.619584

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: agm005056331).

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 agm005056331
data_agm005056331
_cell_length_a     6.48816
_cell_length_b     6.48816
_cell_length_c     6.94891
_cell_angle_alpha  117.82983
_cell_angle_beta   117.82983
_cell_angle_gamma  90.00000
_cell_volume       219.70570
_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
  In1 In 0.50000 0.50000 0.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  P1 P 0.25000 0.75000 0.50000 1.00000
  Se1 Se 0.13121 0.05687 0.71252 1.00000
  Se2 Se 0.34435 0.86879 0.28748 1.00000
  Se3 Se 0.58131 0.65565 0.71252 1.00000
  Se4 Se 0.94313 0.41869 0.28748 1.00000
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