AuS3(O3F)3
Alexandria ALEXAlex-ID: agm005258640 · Space group: P2_1/c (#14)
Basic Information
Formula
AuS3(O3F)3
Alex-ID
agm005258640
Elements
4
Sites
64
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,089.48
ų
Cell a
9.7382
Å
Cell b
10.0559
Å
Cell c
11.1595
Å
α angle
85.53
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AuS3(O3F)3
Au
4.00 · 6.3%
S
12.00 · 18.8%
O
36.00 · 56.3%
F
12.00 · 18.8%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.7765
eV/atom
Corrected total energy
-371.8753
eV
Raw total energy
-338.6314
eV
Electronic Structure
Indirect band gap
1.5297
eV
Direct band gap
1.5297
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0001
μB
Additional Information
Prototype ID
AB3C3D9_12_spg14
Decomposition
AuS3(O3F)3
Computed at
2023-01-01 22:41:50.493677
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: agm005258640).
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 agm005258640
data_agm005258640
_cell_length_a 9.73817
_cell_length_b 10.05594
_cell_length_c 11.15954
_cell_angle_alpha 85.52617
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1089.48390
_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
Au1 Au 0.99614 0.34973 0.16706 1.00000
Au2 Au 0.00386 0.65027 0.83294 1.00000
Au3 Au 0.50386 0.84973 0.16706 1.00000
Au4 Au 0.49614 0.15027 0.83294 1.00000
S1 S 0.38512 0.80709 0.42329 1.00000
S2 S 0.60320 0.85389 0.89014 1.00000
S3 S 0.10320 0.64611 0.10986 1.00000
S4 S 0.60766 0.55374 0.19762 1.00000
S5 S 0.11488 0.30709 0.42329 1.00000
S6 S 0.39234 0.44626 0.80238 1.00000
S7 S 0.89680 0.35389 0.89014 1.00000
S8 S 0.88512 0.69291 0.57671 1.00000
S9 S 0.61488 0.19291 0.57671 1.00000
S10 S 0.39680 0.14611 0.10986 1.00000
S11 S 0.89234 0.05374 0.19762 1.00000
S12 S 0.10766 0.94626 0.80238 1.00000
O1 O 0.48910 0.84582 0.98032 1.00000
O2 O 0.48763 0.14372 0.65265 1.00000
O3 O 0.85296 0.20286 0.18108 1.00000
O4 O 0.56725 0.21691 0.45604 1.00000
O5 O 0.98910 0.65418 0.01968 1.00000
O6 O 0.97688 0.97586 0.85123 1.00000
O7 O 0.22894 0.01826 0.83065 1.00000
O8 O 0.80447 0.78667 0.63585 1.00000
O9 O 0.63844 0.99555 0.84961 1.00000
O10 O 0.43275 0.78309 0.54396 1.00000
O11 O 0.27106 0.51826 0.83065 1.00000
O12 O 0.98763 0.35628 0.34735 1.00000
O13 O 0.13844 0.50445 0.15039 1.00000
O14 O 0.01090 0.34582 0.98032 1.00000
O15 O 0.52312 0.47586 0.85123 1.00000
O16 O 0.06725 0.28309 0.54396 1.00000
O17 O 0.69553 0.28667 0.63585 1.00000
O18 O 0.22138 0.72577 0.08547 1.00000
O19 O 0.86156 0.49555 0.84961 1.00000
O20 O 0.72138 0.77423 0.91453 1.00000
O21 O 0.19553 0.21333 0.36415 1.00000
O22 O 0.36156 0.00445 0.15039 1.00000
O23 O 0.77862 0.27423 0.91453 1.00000
O24 O 0.77106 0.98174 0.16935 1.00000
O25 O 0.14704 0.79714 0.81892 1.00000
O26 O 0.93275 0.71691 0.45604 1.00000
O27 O 0.64704 0.70286 0.18108 1.00000
O28 O 0.51090 0.15418 0.01968 1.00000
O29 O 0.02312 0.02414 0.14877 1.00000
O30 O 0.47688 0.52414 0.14877 1.00000
O31 O 0.30447 0.71333 0.36415 1.00000
O32 O 0.01237 0.64372 0.65265 1.00000
O33 O 0.27862 0.22577 0.08547 1.00000
O34 O 0.72894 0.48174 0.16935 1.00000
O35 O 0.51237 0.85628 0.34735 1.00000
O36 O 0.35296 0.29714 0.81892 1.00000
F1 F 0.90806 0.03353 0.33974 1.00000
F2 F 0.20343 0.44014 0.41999 1.00000
F3 F 0.79657 0.55986 0.58001 1.00000
F4 F 0.29657 0.94014 0.41999 1.00000
F5 F 0.52393 0.80295 0.78098 1.00000
F6 F 0.09194 0.96647 0.66026 1.00000
F7 F 0.70343 0.05986 0.58001 1.00000
F8 F 0.97607 0.30295 0.78098 1.00000
F9 F 0.40806 0.46647 0.66026 1.00000
F10 F 0.47607 0.19705 0.21902 1.00000
F11 F 0.59194 0.53353 0.33974 1.00000
F12 F 0.02393 0.69705 0.21902 1.00000
