Sc4C2F3
Alexandria ALEXAlex-ID: agm005692848 · Space group: P-3m1 (#164)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C4_352_spg164
Sc4C2F Sc2CF2
2023-06-26 19:43:52.872055
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005692848).
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 agm005692848
data_agm005692848
_cell_length_a 3.29965
_cell_length_b 3.29965
_cell_length_c 13.23885
_cell_angle_alpha 90.04142
_cell_angle_beta 89.95858
_cell_angle_gamma 120.00227
_cell_volume 124.82632
_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
Sc1 Sc 0.33366 0.66634 0.87781 1.00000
Sc2 Sc 0.99932 0.00068 0.30680 1.00000
Sc3 Sc 0.00068 0.99932 0.69320 1.00000
Sc4 Sc 0.66634 0.33366 0.12219 1.00000
C1 C 0.66715 0.33285 0.79223 1.00000
C2 C 0.33285 0.66715 0.20777 1.00000
F1 F 0.66584 0.33416 0.39343 1.00000
F2 F 0.00000 0.00000 0.00000 1.00000
F3 F 0.33416 0.66584 0.60657 1.00000
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