KScCl4
Alexandria ALEXAlex-ID: agm003746091 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_1356_spg15
K3ScCl6 ScCl3
2022-04-18 09:32:26.107649
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003746091).
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 agm003746091
data_agm003746091
_cell_length_a 7.93714
_cell_length_b 6.37323
_cell_length_c 8.83706
_cell_angle_alpha 107.54012
_cell_angle_beta 113.67375
_cell_angle_gamma 97.57801
_cell_volume 373.64428
_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 0.33578 0.58578 0.17155 1.00000
K2 K 0.66422 0.41422 0.82845 1.00000
Sc1 Sc 0.07631 0.82631 0.65262 1.00000
Sc2 Sc 0.92369 0.17369 0.34738 1.00000
Cl1 Cl 0.97386 0.26834 0.12234 1.00000
Cl2 Cl 0.64848 0.85400 0.12234 1.00000
Cl3 Cl 0.23655 0.51606 0.59445 1.00000
Cl4 Cl 0.76345 0.48394 0.40555 1.00000
Cl5 Cl 0.14210 0.92161 0.40555 1.00000
Cl6 Cl 0.35152 0.14600 0.87766 1.00000
Cl7 Cl 0.85790 0.07839 0.59445 1.00000
Cl8 Cl 0.02614 0.73166 0.87766 1.00000
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