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AgAsC4S8(N2F3)2

Alexandria ALEX

Alex-ID: agm005232344 · Space group: P-4 (#81)

Alexandria Database API

Basic Information

Formula
AgAsC4S8(N2F3)2
Alex-ID
agm005232344
Elements
6
Sites
24
Space group
P-4 (#81)
Crystal system
tetragonal
Volume
523.95
ų
Cell a
8.9324
Å
Cell b
8.9324
Å
Cell c
6.5669
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgAsC4S8(N2F3)2
Ag
1.00 · 4.2%
As
1.00 · 4.2%
C
4.00 · 16.7%
S
8.00 · 33.3%
N
4.00 · 16.7%
F
6.00 · 25.0%

Energy & Stability

Energy above hull
0.1813
eV/atom
Formation energy
-0.8193
eV/atom
Corrected total energy
-137.4130
eV
Raw total energy
-132.1053
eV

Electronic Structure

Indirect band gap
2.6515
eV
Direct band gap
2.6880
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4D4E6F8_0_spg81

Decomposition

AgAs(S8F3)2 SN AgSN2 CF4 AsF3 C

Computed at

2023-05-09 12:51:36.823836

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: agm005232344).

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 agm005232344
data_agm005232344
_cell_length_a     8.93240
_cell_length_b     8.93240
_cell_length_c     6.56686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       523.95435
_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
  As1 As 0.50000 0.50000 0.00000 1.00000
  C1 C 0.73102 0.89171 0.66839 1.00000
  C2 C 0.26898 0.10829 0.66839 1.00000
  C3 C 0.10829 0.73102 0.33161 1.00000
  C4 C 0.89171 0.26898 0.33161 1.00000
  S1 S 0.79529 0.36576 0.50617 1.00000
  S2 S 0.60719 0.96825 0.27414 1.00000
  S3 S 0.36576 0.20471 0.49383 1.00000
  S4 S 0.20471 0.63424 0.50617 1.00000
  S5 S 0.96825 0.39281 0.72586 1.00000
  S6 S 0.63424 0.79529 0.49383 1.00000
  S7 S 0.39281 0.03175 0.27414 1.00000
  S8 S 0.03175 0.60719 0.72586 1.00000
  N1 N 0.80379 0.95274 0.79178 1.00000
  N2 N 0.19621 0.04726 0.79178 1.00000
  N3 N 0.95274 0.19621 0.20822 1.00000
  N4 N 0.04726 0.80379 0.20822 1.00000
  F1 F 0.50000 0.50000 0.72892 1.00000
  F2 F 0.50000 0.50000 0.27108 1.00000
  F3 F 0.60745 0.33249 0.00155 1.00000
  F4 F 0.66751 0.60745 0.99845 1.00000
  F5 F 0.39255 0.66751 0.00155 1.00000
  F6 F 0.33249 0.39255 0.99845 1.00000
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