CoC8(SF3)4
Alexandria ALEXAlex-ID: agm006226909 · Space group: P-1 (#2)
Basic Information
Formula
CoC8(SF3)4
Alex-ID
agm006226909
Elements
4
Sites
50
Space group
P-1 (#2)
Crystal system
triclinic
Volume
803.96
ų
Cell a
8.3034
Å
Cell b
10.0036
Å
Cell c
10.3828
Å
α angle
103.84
°
β angle
99.82
°
γ angle
100.06
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CoC8(SF3)4
Co
2.00 · 4.0%
C
16.00 · 32.0%
S
8.00 · 16.0%
F
24.00 · 48.0%
Energy & Stability
Energy above hull
0.1968
eV/atom
Formation energy
-1.2826
eV/atom
Corrected total energy
-293.0711
eV
Raw total energy
-284.0155
eV
Electronic Structure
Indirect band gap
0.5523
eV
Direct band gap
0.5530
eV
DOS at Fermi level
-0.2779
Total magnetisation
0.0207
μB
Additional Information
Prototype ID
AB4C8D12_5_spg2
Decomposition
CoF2 CS14 CF4 C
Computed at
2024-06-24 13:44:36.581589
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: agm006226909).
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 agm006226909
data_agm006226909
_cell_length_a 8.30339
_cell_length_b 10.00363
_cell_length_c 10.38276
_cell_angle_alpha 103.83588
_cell_angle_beta 99.81661
_cell_angle_gamma 100.05918
_cell_volume 803.95931
_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
Co1 Co 0.37251 0.40658 0.52180 1.00000
Co2 Co 0.62749 0.59342 0.47820 1.00000
C1 C 0.09430 0.14202 0.36499 1.00000
C2 C 0.90570 0.85798 0.63501 1.00000
C3 C 0.24180 0.09537 0.35270 1.00000
C4 C 0.75820 0.90463 0.64730 1.00000
C5 C 0.91698 0.05496 0.29682 1.00000
C6 C 0.08302 0.94504 0.70318 1.00000
C7 C 0.24834 0.94512 0.28008 1.00000
C8 C 0.75166 0.05488 0.71992 1.00000
C9 C 0.62795 0.57338 0.79059 1.00000
C10 C 0.37205 0.42662 0.20941 1.00000
C11 C 0.48141 0.61659 0.80863 1.00000
C12 C 0.51859 0.38341 0.19137 1.00000
C13 C 0.79253 0.61531 0.89588 1.00000
C14 C 0.20747 0.38469 0.10412 1.00000
C15 C 0.46749 0.72477 0.93598 1.00000
C16 C 0.53251 0.27523 0.06402 1.00000
S1 S 0.11002 0.30869 0.46012 1.00000
S2 S 0.88998 0.69131 0.53988 1.00000
S3 S 0.42882 0.20830 0.42898 1.00000
S4 S 0.57118 0.79170 0.57102 1.00000
S5 S 0.62895 0.46384 0.63550 1.00000
S6 S 0.37105 0.53616 0.36450 1.00000
S7 S 0.30624 0.55998 0.68188 1.00000
S8 S 0.69376 0.44002 0.31812 1.00000
F1 F 0.88234 0.04399 0.16154 1.00000
F2 F 0.11766 0.95601 0.83846 1.00000
F3 F 0.89334 0.92161 0.31182 1.00000
F4 F 0.10666 0.07839 0.68818 1.00000
F5 F 0.80025 0.11578 0.35085 1.00000
F6 F 0.19975 0.88422 0.64915 1.00000
F7 F 0.14430 0.89789 0.15497 1.00000
F8 F 0.85570 0.10211 0.84503 1.00000
F9 F 0.20376 0.85289 0.35288 1.00000
F10 F 0.79624 0.14711 0.64712 1.00000
F11 F 0.40580 0.93703 0.26371 1.00000
F12 F 0.59420 0.06297 0.73629 1.00000
F13 F 0.91943 0.57737 0.83797 1.00000
F14 F 0.08057 0.42263 0.16203 1.00000
F15 F 0.78542 0.55176 0.99784 1.00000
F16 F 0.21458 0.44824 0.00216 1.00000
F17 F 0.83890 0.75742 0.95420 1.00000
F18 F 0.16110 0.24258 0.04580 1.00000
F19 F 0.54111 0.69937 0.05264 1.00000
F20 F 0.45889 0.30063 0.94736 1.00000
F21 F 0.54296 0.85767 0.93721 1.00000
F22 F 0.45704 0.14233 0.06279 1.00000
F23 F 0.30531 0.72475 0.94054 1.00000
F24 F 0.69469 0.27525 0.05946 1.00000
