AgH8C5S2O2F3
Alexandria ALEXAlex-ID: agm006225852 · Space group: Pca2_1 (#29)
Basic Information
Formula
AgH8C5S2O2F3
Alex-ID
agm006225852
Elements
6
Sites
84
Space group
Pca2_1 (#29)
Crystal system
orthorhombic
Volume
1,087.64
ų
Cell a
9.0502
Å
Cell b
10.7821
Å
Cell c
11.1462
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgH8C5S2O2F3
Ag
4.00 · 4.8%
H
32.00 · 38.1%
C
20.00 · 23.8%
S
8.00 · 9.5%
O
8.00 · 9.5%
F
12.00 · 14.3%
Energy & Stability
Energy above hull
0.2411
eV/atom
Formation energy
-0.8055
eV/atom
Corrected total energy
-456.9447
eV
Raw total energy
-446.0187
eV
Electronic Structure
Indirect band gap
3.2298
eV
Direct band gap
3.2317
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E5F8_0_spg29
Decomposition
H3OF AgS2 H4C H4OF2 C
Computed at
2023-11-02 21:34:56
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: agm006225852).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006225852
data_agm006225852
_cell_length_a 9.05017
_cell_length_b 10.78207
_cell_length_c 11.14621
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1087.64238
_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 0.67137 0.72595 0.97133 1.00000
Ag2 Ag 0.17137 0.77405 0.97133 1.00000
Ag3 Ag 0.67137 0.22595 0.02867 1.00000
Ag4 Ag 0.17137 0.27405 0.02867 1.00000
H1 H 0.76339 0.47220 0.65761 1.00000
H2 H 0.50638 0.70570 0.27988 1.00000
H3 H 0.97961 0.00379 0.13774 1.00000
H4 H 0.14386 0.89818 0.68376 1.00000
H5 H 0.00638 0.29430 0.72012 1.00000
H6 H 0.31055 0.23400 0.72773 1.00000
H7 H 0.83981 0.61763 0.70685 1.00000
H8 H 0.43743 0.85438 0.23194 1.00000
H9 H 0.97961 0.50379 0.86226 1.00000
H10 H 0.26339 0.52780 0.34239 1.00000
H11 H 0.33981 0.38237 0.29315 1.00000
H12 H 0.81055 0.76600 0.27227 1.00000
H13 H 0.00638 0.79430 0.27988 1.00000
H14 H 0.14386 0.39818 0.31624 1.00000
H15 H 0.83981 0.11763 0.29315 1.00000
H16 H 0.40487 0.01254 0.01140 1.00000
H17 H 0.26339 0.02780 0.65761 1.00000
H18 H 0.64386 0.10182 0.31624 1.00000
H19 H 0.33981 0.88237 0.70685 1.00000
H20 H 0.64386 0.60182 0.68376 1.00000
H21 H 0.81055 0.26600 0.72773 1.00000
H22 H 0.50638 0.20570 0.72012 1.00000
H23 H 0.93743 0.64562 0.23194 1.00000
H24 H 0.47961 0.99621 0.86226 1.00000
H25 H 0.90487 0.48746 0.01140 1.00000
H26 H 0.90487 0.98746 0.98860 1.00000
H27 H 0.76339 0.97220 0.34239 1.00000
H28 H 0.31055 0.73400 0.27227 1.00000
H29 H 0.93743 0.14562 0.76806 1.00000
H30 H 0.40487 0.51254 0.98860 1.00000
H31 H 0.47961 0.49621 0.13774 1.00000
H32 H 0.43743 0.35438 0.76806 1.00000
C1 C 0.75653 0.90034 0.75531 1.00000
C2 C 0.39255 0.53933 0.08310 1.00000
C3 C 0.41812 0.75386 0.23139 1.00000
C4 C 0.24501 0.44532 0.28718 1.00000
C5 C 0.24501 0.94532 0.71282 1.00000
C6 C 0.39255 0.03933 0.91690 1.00000
C7 C 0.75653 0.40034 0.24469 1.00000
C8 C 0.91812 0.24614 0.76861 1.00000
C9 C 0.89255 0.96067 0.08310 1.00000
C10 C 0.41812 0.25386 0.76861 1.00000
C11 C 0.89255 0.46067 0.91690 1.00000
C12 C 0.74501 0.05468 0.28718 1.00000
C13 C 0.73585 0.44122 0.37860 1.00000
C14 C 0.23585 0.05878 0.37860 1.00000
C15 C 0.23585 0.55878 0.62140 1.00000
C16 C 0.91812 0.74614 0.23139 1.00000
C17 C 0.25653 0.09966 0.24469 1.00000
C18 C 0.73585 0.94122 0.62140 1.00000
C19 C 0.74501 0.55468 0.71282 1.00000
C20 C 0.25653 0.59966 0.75531 1.00000
S1 S 0.21220 0.98827 0.86769 1.00000
S2 S 0.91673 0.29303 0.92453 1.00000
S3 S 0.41673 0.20697 0.92453 1.00000
S4 S 0.71220 0.01173 0.13231 1.00000
S5 S 0.21220 0.48827 0.13231 1.00000
S6 S 0.91673 0.79303 0.07547 1.00000
S7 S 0.71220 0.51173 0.86769 1.00000
S8 S 0.41673 0.70697 0.07547 1.00000
O1 O 0.87941 0.42129 0.19816 1.00000
O2 O 0.14087 0.64829 0.79970 1.00000
O3 O 0.14087 0.14829 0.20030 1.00000
O4 O 0.87941 0.92129 0.80184 1.00000
O5 O 0.37941 0.57871 0.80184 1.00000
O6 O 0.37941 0.07871 0.19816 1.00000
O7 O 0.64087 0.35171 0.20030 1.00000
O8 O 0.64087 0.85171 0.79970 1.00000
F1 F 0.13730 0.46179 0.61348 1.00000
F2 F 0.18148 0.65231 0.55138 1.00000
F3 F 0.86359 0.48045 0.43066 1.00000
F4 F 0.18148 0.15231 0.44862 1.00000
F5 F 0.68148 0.34769 0.44862 1.00000
F6 F 0.36359 0.51955 0.56934 1.00000
F7 F 0.13730 0.96179 0.38652 1.00000
F8 F 0.63730 0.03821 0.61348 1.00000
F9 F 0.36359 0.01955 0.43066 1.00000
F10 F 0.86359 0.98045 0.56934 1.00000
F11 F 0.68148 0.84769 0.55138 1.00000
F12 F 0.63730 0.53821 0.38652 1.00000
