CuSb2S2(OF3)4
Alexandria ALEXAlex-ID: agm010761742 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E12_19_spg2
CuSbF6 SOF2 Sb2F7 CuS2(O3F)2 S(OF)2
2025-01-01 01:16:49
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010761742).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm010761742
data_agm010761742
_cell_length_a 5.20002
_cell_length_b 7.81835
_cell_length_c 8.71069
_cell_angle_alpha 86.54436
_cell_angle_beta 88.52159
_cell_angle_gamma 78.63200
_cell_volume 346.52395
_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 0.50000 0.50000 0.50000 1.00000
Sb1 Sb 0.03243 0.25674 0.24959 1.00000
Sb2 Sb 0.96757 0.74326 0.75041 1.00000
S1 S 0.50484 0.79320 0.22688 1.00000
S2 S 0.49516 0.20680 0.77312 1.00000
O1 O 0.40330 0.31034 0.62937 1.00000
O2 O 0.59670 0.68966 0.37063 1.00000
O3 O 0.27207 0.75989 0.15970 1.00000
O4 O 0.72793 0.24011 0.84030 1.00000
F1 F 0.82455 0.45066 0.13927 1.00000
F2 F 0.17545 0.54934 0.86073 1.00000
F3 F 0.16903 0.66320 0.56016 1.00000
F4 F 0.83097 0.33680 0.43984 1.00000
F5 F 0.78472 0.11361 0.21883 1.00000
F6 F 0.21528 0.88639 0.78117 1.00000
F7 F 0.76689 0.92942 0.62402 1.00000
F8 F 0.23311 0.07058 0.37598 1.00000
F9 F 0.27045 0.40391 0.30454 1.00000
F10 F 0.72955 0.59609 0.69546 1.00000
F11 F 0.76212 0.81753 0.92697 1.00000
F12 F 0.23788 0.18247 0.07303 1.00000
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