AgSb(S8F3)2
Alexandria ALEXAlex-ID: agm005240102 · Space group: C2/c (#15)
Basic Information
Formula
AgSb(S8F3)2
Alex-ID
agm005240102
Elements
4
Sites
48
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
1,243.28
ų
Cell a
10.2548
Å
Cell b
10.2548
Å
Cell c
16.3027
Å
α angle
79.66
°
β angle
79.66
°
γ angle
47.70
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AgSb(S8F3)2
Ag
2.00 · 4.2%
Sb
2.00 · 4.2%
S
32.00 · 66.7%
F
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.2559
eV/atom
Corrected total energy
-223.3574
eV
Raw total energy
-202.1267
eV
Electronic Structure
Indirect band gap
2.7563
eV
Direct band gap
2.8403
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D16_0_spg15
Decomposition
AgSb(S8F3)2
Computed at
2023-04-29 00:26:25.818212
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: agm005240102).
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 agm005240102
data_agm005240102
_cell_length_a 10.25480
_cell_length_b 10.25480
_cell_length_c 16.30275
_cell_angle_alpha 79.65612
_cell_angle_beta 79.65612
_cell_angle_gamma 47.69588
_cell_volume 1243.27616
_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 0.16961 0.83039 0.75000 1.00000
Ag2 Ag 0.83039 0.16961 0.25000 1.00000
Sb1 Sb 0.50000 0.50000 0.00000 1.00000
Sb2 Sb 0.50000 0.50000 0.50000 1.00000
S1 S 0.08900 0.27517 0.58415 1.00000
S2 S 0.98790 0.71457 0.93882 1.00000
S3 S 0.29741 0.90357 0.17178 1.00000
S4 S 0.94534 0.36185 0.33443 1.00000
S5 S 0.09643 0.70259 0.32822 1.00000
S6 S 0.10125 0.05760 0.85059 1.00000
S7 S 0.52548 0.22170 0.25993 1.00000
S8 S 0.89875 0.94240 0.14941 1.00000
S9 S 0.22170 0.52548 0.75993 1.00000
S10 S 0.77830 0.47452 0.24007 1.00000
S11 S 0.90357 0.29741 0.67178 1.00000
S12 S 0.70259 0.09643 0.82822 1.00000
S13 S 0.05760 0.10125 0.35059 1.00000
S14 S 0.91100 0.72483 0.41585 1.00000
S15 S 0.01210 0.28543 0.06118 1.00000
S16 S 0.05466 0.63815 0.66557 1.00000
S17 S 0.71457 0.98790 0.43882 1.00000
S18 S 0.63815 0.05466 0.16557 1.00000
S19 S 0.69019 0.06042 0.71113 1.00000
S20 S 0.94240 0.89875 0.64941 1.00000
S21 S 0.06042 0.69019 0.21113 1.00000
S22 S 0.30981 0.93958 0.28887 1.00000
S23 S 0.28543 0.01210 0.56118 1.00000
S24 S 0.49780 0.89483 0.62748 1.00000
S25 S 0.89483 0.49780 0.12748 1.00000
S26 S 0.72483 0.91100 0.91585 1.00000
S27 S 0.47452 0.77830 0.74007 1.00000
S28 S 0.10517 0.50220 0.87252 1.00000
S29 S 0.50220 0.10517 0.37252 1.00000
S30 S 0.93958 0.30981 0.78887 1.00000
S31 S 0.36185 0.94534 0.83443 1.00000
S32 S 0.27517 0.08900 0.08415 1.00000
F1 F 0.25836 0.69926 0.47692 1.00000
F2 F 0.55867 0.64518 0.46405 1.00000
F3 F 0.74164 0.30074 0.52308 1.00000
F4 F 0.56703 0.44646 0.11279 1.00000
F5 F 0.35482 0.44133 0.03595 1.00000
F6 F 0.44646 0.56703 0.61279 1.00000
F7 F 0.43297 0.55354 0.88721 1.00000
F8 F 0.64518 0.55867 0.96405 1.00000
F9 F 0.69926 0.25836 0.97692 1.00000
F10 F 0.55354 0.43297 0.38721 1.00000
F11 F 0.30074 0.74164 0.02308 1.00000
F12 F 0.44133 0.35482 0.53595 1.00000
