AsCSCl2F9
Alexandria ALEXAlex-ID: agm003278902 · Space group: P2_1/c (#14)
Basic Information
Formula
AsCSCl2F9
Alex-ID
agm003278902
Elements
5
Sites
56
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
938.54
ų
Cell a
7.9081
Å
Cell b
9.6811
Å
Cell c
12.4717
Å
α angle
90.00
°
β angle
100.60
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AsCSCl2F9
As
4.00 · 7.1%
C
4.00 · 7.1%
S
4.00 · 7.1%
Cl
8.00 · 14.3%
F
36.00 · 64.3%
Energy & Stability
Energy above hull
0.0734
eV/atom
Formation energy
-1.9619
eV/atom
Corrected total energy
-243.0430
eV
Raw total energy
-240.3891
eV
Electronic Structure
Indirect band gap
3.8259
eV
Direct band gap
3.8449
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABCD2E9_0_spg14
Decomposition
SCl SF4 AsS(ClF2)3 CF4 AsF3
Computed at
2022-05-13 04:09:08.268893
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: agm003278902).
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 agm003278902
data_agm003278902
_cell_length_a 7.90810
_cell_length_b 9.68111
_cell_length_c 12.47169
_cell_angle_alpha 90.00000
_cell_angle_beta 100.59708
_cell_angle_gamma 90.00000
_cell_volume 938.53850
_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
As1 As 0.80798 0.25177 0.93187 1.00000
As2 As 0.19202 0.74823 0.06813 1.00000
As3 As 0.80798 0.24823 0.43187 1.00000
As4 As 0.19202 0.75177 0.56813 1.00000
C1 C 0.38003 0.33148 0.61926 1.00000
C2 C 0.61997 0.83148 0.88074 1.00000
C3 C 0.61997 0.66852 0.38074 1.00000
C4 C 0.38003 0.16852 0.11926 1.00000
S1 S 0.82724 0.67231 0.30599 1.00000
S2 S 0.17276 0.32769 0.69401 1.00000
S3 S 0.17276 0.17231 0.19401 1.00000
S4 S 0.82724 0.82769 0.80599 1.00000
Cl1 Cl 0.73732 0.56656 0.17175 1.00000
Cl2 Cl 0.73732 0.93344 0.67175 1.00000
Cl3 Cl 0.26268 0.43344 0.82825 1.00000
Cl4 Cl 0.26268 0.06656 0.32825 1.00000
Cl5 Cl 0.81810 0.86788 0.26023 1.00000
Cl6 Cl 0.18190 0.13212 0.73977 1.00000
Cl7 Cl 0.81810 0.63212 0.76023 1.00000
Cl8 Cl 0.18190 0.36788 0.23977 1.00000
F1 F 0.97848 0.70598 0.00059 1.00000
F2 F 0.11313 0.58898 0.60589 1.00000
F3 F 0.02152 0.29402 0.99941 1.00000
F4 F 0.43414 0.20282 0.61135 1.00000
F5 F 0.49998 0.90989 0.82258 1.00000
F6 F 0.14490 0.67501 0.19009 1.00000
F7 F 0.56586 0.79718 0.38865 1.00000
F8 F 0.32257 0.38539 0.52141 1.00000
F9 F 0.26796 0.58605 0.03147 1.00000
F10 F 0.88687 0.41102 0.39411 1.00000
F11 F 0.32257 0.11461 0.02141 1.00000
F12 F 0.50002 0.40989 0.67742 1.00000
F13 F 0.97848 0.79402 0.50059 1.00000
F14 F 0.59900 0.20661 0.86369 1.00000
F15 F 0.50002 0.09011 0.17742 1.00000
F16 F 0.73204 0.08605 0.46853 1.00000
F17 F 0.67743 0.88539 0.97859 1.00000
F18 F 0.56586 0.70282 0.88865 1.00000
F19 F 0.76770 0.32169 0.55439 1.00000
F20 F 0.76770 0.17831 0.05439 1.00000
F21 F 0.85510 0.32499 0.80991 1.00000
F22 F 0.67743 0.61461 0.47859 1.00000
F23 F 0.40100 0.70661 0.63631 1.00000
F24 F 0.14490 0.82499 0.69009 1.00000
F25 F 0.40100 0.79339 0.13631 1.00000
F26 F 0.59900 0.29339 0.36369 1.00000
F27 F 0.23230 0.67831 0.44561 1.00000
F28 F 0.73204 0.41395 0.96853 1.00000
F29 F 0.85510 0.17501 0.30991 1.00000
F30 F 0.02152 0.20598 0.49941 1.00000
F31 F 0.49998 0.59011 0.32258 1.00000
F32 F 0.43414 0.29718 0.11135 1.00000
F33 F 0.23230 0.82169 0.94561 1.00000
F34 F 0.26796 0.91395 0.53147 1.00000
F35 F 0.11313 0.91102 0.10589 1.00000
F36 F 0.88687 0.08898 0.89411 1.00000
