K3ScCl6
Alexandria ALEXAlex-ID: agm005286272 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_69_spg14
K3ScCl6
2024-10-20 02:52:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286272).
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 agm005286272
data_agm005286272
_cell_length_a 7.68855
_cell_length_b 12.54293
_cell_length_c 13.01217
_cell_angle_alpha 109.66171
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1181.68994
_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
K1 K 0.46627 0.37189 0.60704 1.00000
K2 K 0.96627 0.12811 0.39296 1.00000
K3 K 0.53373 0.62811 0.39296 1.00000
K4 K 0.03373 0.87189 0.60704 1.00000
K5 K 0.57585 0.11068 0.82256 1.00000
K6 K 0.07585 0.38932 0.17744 1.00000
K7 K 0.42415 0.88932 0.17744 1.00000
K8 K 0.92415 0.61068 0.82256 1.00000
K9 K 0.06108 0.26854 0.81622 1.00000
K10 K 0.56108 0.23146 0.18378 1.00000
K11 K 0.93892 0.73146 0.18378 1.00000
K12 K 0.43892 0.76854 0.81622 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.00000 0.00000 0.00000 1.00000
Sc3 Sc 0.50000 0.00000 0.50000 1.00000
Sc4 Sc 0.00000 0.50000 0.50000 1.00000
Cl1 Cl 0.70126 0.39615 0.84611 1.00000
Cl2 Cl 0.20126 0.10385 0.15389 1.00000
Cl3 Cl 0.29874 0.60385 0.15389 1.00000
Cl4 Cl 0.79874 0.89615 0.84611 1.00000
Cl5 Cl 0.78065 0.07633 0.60295 1.00000
Cl6 Cl 0.28065 0.42367 0.39705 1.00000
Cl7 Cl 0.21935 0.92367 0.39705 1.00000
Cl8 Cl 0.71935 0.57633 0.60295 1.00000
Cl9 Cl 0.32833 0.14401 0.64310 1.00000
Cl10 Cl 0.82833 0.35599 0.35690 1.00000
Cl11 Cl 0.67167 0.85599 0.35690 1.00000
Cl12 Cl 0.17167 0.64401 0.64310 1.00000
Cl13 Cl 0.37418 0.31396 0.00135 1.00000
Cl14 Cl 0.87418 0.18604 0.99865 1.00000
Cl15 Cl 0.62582 0.68604 0.99865 1.00000
Cl16 Cl 0.12582 0.81396 0.00135 1.00000
Cl17 Cl 0.28130 0.50238 0.85847 1.00000
Cl18 Cl 0.78130 0.99762 0.14153 1.00000
Cl19 Cl 0.71870 0.49762 0.14153 1.00000
Cl20 Cl 0.21870 0.00238 0.85847 1.00000
Cl21 Cl 0.02885 0.36443 0.60168 1.00000
Cl22 Cl 0.52885 0.13557 0.39832 1.00000
Cl23 Cl 0.97115 0.63557 0.39832 1.00000
Cl24 Cl 0.47115 0.86443 0.60168 1.00000
