K6ScAs3
Alexandria ALEXAlex-ID: agm071293916 · Space group: P4_332 (#212)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C6_2647_spg212
K3As ScAs
2024-08-07 00:35:50.877576
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071293916).
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 agm071293916
data_agm071293916
_cell_length_a 13.58809
_cell_length_b 13.58809
_cell_length_c 13.58809
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2508.85230
_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 0.34183 0.89815 0.92149 1.00000
K2 K 0.15817 0.10185 0.42149 1.00000
K3 K 0.65817 0.39815 0.57851 1.00000
K4 K 0.84183 0.60185 0.07851 1.00000
K5 K 0.92149 0.34183 0.89815 1.00000
K6 K 0.42149 0.15817 0.10185 1.00000
K7 K 0.57851 0.65817 0.39815 1.00000
K8 K 0.07851 0.84183 0.60185 1.00000
K9 K 0.89815 0.92149 0.34183 1.00000
K10 K 0.10185 0.42149 0.15817 1.00000
K11 K 0.39815 0.57851 0.65817 1.00000
K12 K 0.60185 0.07851 0.84183 1.00000
K13 K 0.14815 0.09183 0.82851 1.00000
K14 K 0.35185 0.90817 0.32851 1.00000
K15 K 0.64815 0.40817 0.17149 1.00000
K16 K 0.85185 0.59183 0.67149 1.00000
K17 K 0.59183 0.67149 0.85185 1.00000
K18 K 0.40817 0.17149 0.64815 1.00000
K19 K 0.90817 0.32851 0.35185 1.00000
K20 K 0.09183 0.82851 0.14815 1.00000
K21 K 0.17149 0.64815 0.40817 1.00000
K22 K 0.67149 0.85185 0.59183 1.00000
K23 K 0.82851 0.14815 0.09183 1.00000
K24 K 0.32851 0.35185 0.90817 1.00000
Sc1 Sc 0.12500 0.12500 0.12500 1.00000
Sc2 Sc 0.37500 0.87500 0.62500 1.00000
Sc3 Sc 0.87500 0.62500 0.37500 1.00000
Sc4 Sc 0.62500 0.37500 0.87500 1.00000
As1 As 0.62500 0.23950 0.01050 1.00000
As2 As 0.87500 0.76050 0.51050 1.00000
As3 As 0.37500 0.73950 0.48950 1.00000
As4 As 0.12500 0.26050 0.98950 1.00000
As5 As 0.01050 0.62500 0.23950 1.00000
As6 As 0.51050 0.87500 0.76050 1.00000
As7 As 0.48950 0.37500 0.73950 1.00000
As8 As 0.98950 0.12500 0.26050 1.00000
As9 As 0.23950 0.01050 0.62500 1.00000
As10 As 0.76050 0.51050 0.87500 1.00000
As11 As 0.73950 0.48950 0.37500 1.00000
As12 As 0.26050 0.98950 0.12500 1.00000
