Sc6C3ICl2
Alexandria ALEXAlex-ID: agm040976769 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6_28_spg12
Sc2CCl Sc2C Sc3CI3 Sc4C3
2024-09-13 11:13:06.242633
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040976769).
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 agm040976769
data_agm040976769
_cell_length_a 9.20824
_cell_length_b 9.20824
_cell_length_c 7.67665
_cell_angle_alpha 59.95688
_cell_angle_beta 59.95688
_cell_angle_gamma 21.82938
_cell_volume 208.21409
_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 0.68582 0.68582 0.67124 1.00000
Sc2 Sc 0.34893 0.34893 0.68030 1.00000
Sc3 Sc 0.31418 0.31418 0.32876 1.00000
Sc4 Sc 0.02095 0.02095 0.66220 1.00000
Sc5 Sc 0.97905 0.97905 0.33780 1.00000
Sc6 Sc 0.65107 0.65107 0.31970 1.00000
C1 C 0.50000 0.50000 0.50000 1.00000
C2 C 0.16800 0.16800 0.49452 1.00000
C3 C 0.83200 0.83200 0.50548 1.00000
I1 I 0.50000 0.50000 0.00000 1.00000
Cl1 Cl 0.17318 0.17318 0.98914 1.00000
Cl2 Cl 0.82682 0.82682 0.01086 1.00000
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