AsC2S2(OF3)3
Alexandria ALEXAlex-ID: agm006234487 · Space group: Pnma (#62)
Basic Information
Formula
AsC2S2(OF3)3
Alex-ID
agm006234487
Elements
5
Sites
68
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,050.25
ų
Cell a
7.8031
Å
Cell b
7.9614
Å
Cell c
16.9059
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
AsC2S2(OF3)3
As
4.00 · 5.9%
C
8.00 · 11.8%
S
8.00 · 11.8%
O
12.00 · 17.6%
F
36.00 · 52.9%
Energy & Stability
Energy above hull
0.2807
eV/atom
Formation energy
-1.8019
eV/atom
Corrected total energy
-358.5735
eV
Raw total energy
-344.8383
eV
Electronic Structure
Indirect band gap
3.5814
eV
Direct band gap
3.5814
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D3E9_6_spg62
Decomposition
SOF2 CF4 CO2 CS14 AsF3
Computed at
2024-04-11 09:38:47.732942
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: agm006234487).
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 agm006234487
data_agm006234487
_cell_length_a 7.80306
_cell_length_b 7.96137
_cell_length_c 16.90590
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1050.24639
_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 0.86877 0.75000 0.38133 1.00000
As2 As 0.63123 0.25000 0.88133 1.00000
As3 As 0.36877 0.75000 0.11867 1.00000
As4 As 0.13123 0.25000 0.61867 1.00000
C1 C 0.84141 0.41039 0.11709 1.00000
C2 C 0.15859 0.91039 0.88291 1.00000
C3 C 0.65859 0.58961 0.61709 1.00000
C4 C 0.34141 0.41039 0.38291 1.00000
C5 C 0.65859 0.91039 0.61709 1.00000
C6 C 0.84141 0.08961 0.11709 1.00000
C7 C 0.15859 0.58961 0.88291 1.00000
C8 C 0.34141 0.08961 0.38291 1.00000
S1 S 0.51611 0.25000 0.35745 1.00000
S2 S 0.19192 0.25000 0.43488 1.00000
S3 S 0.01611 0.25000 0.14255 1.00000
S4 S 0.48389 0.75000 0.64255 1.00000
S5 S 0.98389 0.75000 0.85745 1.00000
S6 S 0.80808 0.75000 0.56512 1.00000
S7 S 0.30808 0.75000 0.93488 1.00000
S8 S 0.69192 0.25000 0.06512 1.00000
O1 O 0.64286 0.25000 0.41887 1.00000
O2 O 0.72685 0.75000 0.48159 1.00000
O3 O 0.94858 0.75000 0.77419 1.00000
O4 O 0.14286 0.25000 0.08113 1.00000
O5 O 0.85714 0.75000 0.91887 1.00000
O6 O 0.44858 0.75000 0.72581 1.00000
O7 O 0.35714 0.75000 0.58113 1.00000
O8 O 0.27315 0.25000 0.51841 1.00000
O9 O 0.77315 0.25000 0.98159 1.00000
O10 O 0.22685 0.75000 0.01841 1.00000
O11 O 0.55142 0.25000 0.27419 1.00000
O12 O 0.05142 0.25000 0.22581 1.00000
F1 F 0.99781 0.90541 0.42676 1.00000
F2 F 0.38919 0.96978 0.43276 1.00000
F3 F 0.50219 0.09459 0.92676 1.00000
F4 F 0.51293 0.25000 0.79440 1.00000
F5 F 0.88919 0.53022 0.06724 1.00000
F6 F 0.23170 0.52654 0.81820 1.00000
F7 F 0.26830 0.47346 0.31820 1.00000
F8 F 0.26830 0.02654 0.31820 1.00000
F9 F 0.72602 0.90573 0.34935 1.00000
F10 F 0.22602 0.59427 0.15065 1.00000
F11 F 0.99781 0.59459 0.42676 1.00000
F12 F 0.73170 0.52654 0.68180 1.00000
F13 F 0.49781 0.90541 0.07324 1.00000
F14 F 0.76830 0.02654 0.18180 1.00000
F15 F 0.49781 0.59459 0.07324 1.00000
F16 F 0.22602 0.90573 0.15065 1.00000
F17 F 0.01293 0.25000 0.70560 1.00000
F18 F 0.77398 0.40573 0.84935 1.00000
F19 F 0.77398 0.09427 0.84935 1.00000
F20 F 0.61081 0.46978 0.56724 1.00000
F21 F 0.23170 0.97346 0.81820 1.00000
F22 F 0.73170 0.97346 0.68180 1.00000
F23 F 0.50219 0.40541 0.92676 1.00000
F24 F 0.38919 0.53022 0.43276 1.00000
F25 F 0.27398 0.09427 0.65065 1.00000
F26 F 0.98707 0.75000 0.29440 1.00000
F27 F 0.48707 0.75000 0.20560 1.00000
F28 F 0.00219 0.09459 0.57324 1.00000
F29 F 0.61081 0.03022 0.56724 1.00000
F30 F 0.11081 0.46978 0.93276 1.00000
F31 F 0.88919 0.96978 0.06724 1.00000
F32 F 0.72602 0.59427 0.34935 1.00000
F33 F 0.76830 0.47346 0.18180 1.00000
F34 F 0.11081 0.03022 0.93276 1.00000
F35 F 0.27398 0.40573 0.65065 1.00000
F36 F 0.00219 0.40541 0.57324 1.00000
