KCaS14
Alexandria ALEXAlex-ID: agm005757398 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC14_133_spg74
CaS11 KS12 CaS
2023-07-23 21:40:18.427272
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757398).
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 agm005757398
data_agm005757398
_cell_length_a 10.95699
_cell_length_b 10.95699
_cell_length_c 10.95699
_cell_angle_alpha 120.22268
_cell_angle_beta 106.72571
_cell_angle_gamma 102.05483
_cell_volume 984.10776
_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 0.67448 0.25000 0.42448 1.00000
K2 K 0.32552 0.75000 0.57552 1.00000
Ca1 Ca 0.00000 0.50000 0.00000 1.00000
Ca2 Ca 0.00000 0.00000 0.50000 1.00000
S1 S 0.75321 0.85952 0.89369 1.00000
S2 S 0.24679 0.14048 0.10631 1.00000
S3 S 0.46583 0.35952 0.10631 1.00000
S4 S 0.53417 0.64048 0.89369 1.00000
S5 S 0.07037 0.38024 0.69013 1.00000
S6 S 0.92963 0.61976 0.30987 1.00000
S7 S 0.19011 0.88024 0.30987 1.00000
S8 S 0.80989 0.11976 0.69013 1.00000
S9 S 0.29779 0.33709 0.96070 1.00000
S10 S 0.70221 0.66291 0.03930 1.00000
S11 S 0.87639 0.83709 0.03930 1.00000
S12 S 0.12361 0.16291 0.96070 1.00000
S13 S 0.67428 0.09784 0.07053 1.00000
S14 S 0.32572 0.39624 0.42356 1.00000
S15 S 0.52731 0.59784 0.42356 1.00000
S16 S 0.47269 0.89624 0.07053 1.00000
S17 S 0.32572 0.90216 0.92947 1.00000
S18 S 0.67428 0.60376 0.57644 1.00000
S19 S 0.47269 0.40216 0.57644 1.00000
S20 S 0.52731 0.10376 0.92947 1.00000
S21 S 0.27118 0.72237 0.24355 1.00000
S22 S 0.72882 0.97236 0.45119 1.00000
S23 S 0.97883 0.22237 0.45119 1.00000
S24 S 0.02117 0.47236 0.24355 1.00000
S25 S 0.72882 0.27763 0.75645 1.00000
S26 S 0.27118 0.02764 0.54881 1.00000
S27 S 0.02117 0.77763 0.54881 1.00000
S28 S 0.97883 0.52764 0.75645 1.00000
