CuC9S2NF10
Alexandria ALEXAlex-ID: agm006227328 · Space group: C2/c (#15)
Basic Information
Formula
CuC9S2NF10
Alex-ID
agm006227328
Elements
5
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
807.06
ų
Cell a
9.7043
Å
Cell b
9.7043
Å
Cell c
9.5349
Å
α angle
78.86
°
β angle
78.86
°
γ angle
67.53
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
CuC9S2NF10
Cu
2.00 · 4.3%
C
18.00 · 39.1%
S
4.00 · 8.7%
N
2.00 · 4.3%
F
20.00 · 43.5%
Energy & Stability
Energy above hull
0.6778
eV/atom
Formation energy
-0.5918
eV/atom
Corrected total energy
-262.3967
eV
Raw total energy
-259.7429
eV
Electronic Structure
Indirect band gap
0.5504
eV
Direct band gap
0.5504
eV
DOS at Fermi level
-1.2633
Total magnetisation
0.2129
μB
Additional Information
Prototype ID
ABC2D9E10_2_spg15
Decomposition
SN CuS CF4 C
Computed at
2024-08-25 00:18:17.219745
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: agm006227328).
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 agm006227328
data_agm006227328
_cell_length_a 9.70432
_cell_length_b 9.70432
_cell_length_c 9.53489
_cell_angle_alpha 78.86174
_cell_angle_beta 78.86174
_cell_angle_gamma 67.53070
_cell_volume 807.05594
_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
Cu1 Cu 0.93324 0.06676 0.25000 1.00000
Cu2 Cu 0.06676 0.93324 0.75000 1.00000
C1 C 0.89016 0.26993 0.30271 1.00000
C2 C 0.73007 0.10984 0.19729 1.00000
C3 C 0.10984 0.73007 0.69729 1.00000
C4 C 0.26993 0.89016 0.80271 1.00000
C5 C 0.94173 0.37639 0.17802 1.00000
C6 C 0.62361 0.05827 0.32198 1.00000
C7 C 0.05827 0.62361 0.82198 1.00000
C8 C 0.37639 0.94173 0.67802 1.00000
C9 C 0.44653 0.70276 0.22618 1.00000
C10 C 0.29724 0.55347 0.27382 1.00000
C11 C 0.55347 0.29724 0.77382 1.00000
C12 C 0.70276 0.44653 0.72618 1.00000
C13 C 0.56352 0.73824 0.17836 1.00000
C14 C 0.26176 0.43648 0.32164 1.00000
C15 C 0.43648 0.26176 0.82164 1.00000
C16 C 0.73824 0.56352 0.67836 1.00000
C17 C 0.17600 0.82400 0.25000 1.00000
C18 C 0.82400 0.17600 0.75000 1.00000
S1 S 0.18630 0.98381 0.27656 1.00000
S2 S 0.01619 0.81370 0.22344 1.00000
S3 S 0.81370 0.01619 0.72344 1.00000
S4 S 0.98381 0.18630 0.77656 1.00000
N1 N 0.31573 0.68427 0.25000 1.00000
N2 N 0.68427 0.31573 0.75000 1.00000
F1 F 0.74317 0.34508 0.35240 1.00000
F2 F 0.65492 0.25683 0.14760 1.00000
F3 F 0.25683 0.65492 0.64760 1.00000
F4 F 0.34508 0.74317 0.85240 1.00000
F5 F 0.97050 0.24799 0.41525 1.00000
F6 F 0.75201 0.02950 0.08475 1.00000
F7 F 0.02950 0.75201 0.58475 1.00000
F8 F 0.24799 0.97050 0.91525 1.00000
F9 F 0.08996 0.31136 0.13008 1.00000
F10 F 0.68864 0.91004 0.36992 1.00000
F11 F 0.91004 0.68864 0.86992 1.00000
F12 F 0.31136 0.08996 0.63008 1.00000
F13 F 0.91937 0.50826 0.22232 1.00000
F14 F 0.49174 0.08063 0.27768 1.00000
F15 F 0.08063 0.49174 0.77768 1.00000
F16 F 0.50826 0.91937 0.72232 1.00000
F17 F 0.86301 0.40517 0.06587 1.00000
F18 F 0.59483 0.13699 0.43413 1.00000
F19 F 0.13699 0.59483 0.93413 1.00000
F20 F 0.40517 0.86301 0.56587 1.00000
