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AgS2F

Alexandria ALEX

Alex-ID: agm005709636 · Space group: P2_1 (#4)

Basic Information

Formula
AgS2F
Alex-ID
agm005709636
Elements
3
Sites
8
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
156.07
ų
Cell a
3.6824
Å
Cell b
3.6118
Å
Cell c
16.1108
Å
α angle
90.00
°
β angle
133.25
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgS2F
Ag
2.00 · 25.0%
S
4.00 · 50.0%
F
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1609
eV/atom
Formation energy
-0.8037
eV/atom
Corrected total energy
-31.4833
eV
Raw total energy
-28.8295
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1621
eV
DOS at Fermi level
4.5149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9157_spg4

Decomposition

AgS2 SF4 Ag2S

Computed at

2023-07-12 02:38:58.855977

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: agm005709636).

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 agm005709636
data_agm005709636
_cell_length_a     3.68239
_cell_length_b     3.61184
_cell_length_c     16.11082
_cell_angle_alpha  90.00044
_cell_angle_beta   133.25218
_cell_angle_gamma  90.00014
_cell_volume       156.06803
_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 0.08883 0.10037 0.61137 1.00000
  Ag2 Ag 0.91117 0.60037 0.38863 1.00000
  S1 S 0.60469 0.11858 0.81536 1.00000
  S2 S 0.39531 0.61857 0.18464 1.00000
  S3 S 0.91116 0.01725 0.12077 1.00000
  S4 S 0.08884 0.51725 0.87923 1.00000
  F1 F 0.50953 0.10933 0.41677 1.00000
  F2 F 0.49047 0.60933 0.58323 1.00000
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