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AgCS(OF)3

Alexandria ALEX

Alex-ID: agm005235598 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
AgCS(OF)3
Alex-ID
agm005235598
Elements
5
Sites
18
Space group
R-3 (#148)
Crystal system
trigonal
Volume
281.57
ų
Cell a
5.3996
Å
Cell b
5.3996
Å
Cell c
11.5791
Å
α angle
76.52
°
β angle
76.52
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AgCS(OF)3
Ag
2.00 · 11.1%
C
2.00 · 11.1%
S
2.00 · 11.1%
O
6.00 · 33.3%
F
6.00 · 33.3%

Energy & Stability

Energy above hull
0.1506
eV/atom
Formation energy
-1.6638
eV/atom
Corrected total energy
-100.6267
eV
Raw total energy
-95.0861
eV

Electronic Structure

Indirect band gap
2.7205
eV
Direct band gap
3.3354
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3E3_31_spg148

Decomposition

CF4 S(OF)2 SOF2 CO2 Ag2F

Computed at

2024-10-04 04:04:06

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: agm005235598).

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 agm005235598
data_agm005235598
_cell_length_a     5.39962
_cell_length_b     5.39962
_cell_length_c     11.57906
_cell_angle_alpha  76.51664
_cell_angle_beta   76.51664
_cell_angle_gamma  60.00000
_cell_volume       281.57235
_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 0.66597 0.66597 0.00209 1.00000
  Ag2 Ag 0.33403 0.33403 0.99791 1.00000
  C1 C 0.11294 0.11294 0.66118 1.00000
  C2 C 0.88706 0.88706 0.33882 1.00000
  S1 S 0.05684 0.05684 0.82947 1.00000
  S2 S 0.94316 0.94316 0.17053 1.00000
  O1 O 0.31157 0.78350 0.86185 1.00000
  O2 O 0.78350 0.04307 0.86185 1.00000
  O3 O 0.04307 0.31157 0.86185 1.00000
  O4 O 0.68843 0.21650 0.13815 1.00000
  O5 O 0.21650 0.95693 0.13815 1.00000
  O6 O 0.95693 0.68843 0.13815 1.00000
  F1 F 0.88465 0.35469 0.62067 1.00000
  F2 F 0.35469 0.13999 0.62067 1.00000
  F3 F 0.13999 0.88465 0.62067 1.00000
  F4 F 0.11535 0.64531 0.37933 1.00000
  F5 F 0.64531 0.86001 0.37933 1.00000
  F6 F 0.86001 0.11535 0.37933 1.00000
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