K2ZrAlS5
Alexandria ALEXAlex-ID: agm005159893 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_78_spg36
K2ZrS3 ZrS3 KAlS2
2023-01-06 14:15:14.352888
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159893).
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 agm005159893
data_agm005159893
_cell_length_a 3.68632
_cell_length_b 9.70864
_cell_length_c 13.84001
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 100.94387
_cell_volume 486.31404
_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 0.86841 0.73681 0.81498 1.00000
K2 K 0.12101 0.24202 0.68391 1.00000
K3 K 0.13159 0.26319 0.31498 1.00000
K4 K 0.87899 0.75798 0.18391 1.00000
Zr1 Zr 0.78866 0.57731 0.52461 1.00000
Zr2 Zr 0.21134 0.42269 0.02461 1.00000
Al1 Al 0.57027 0.14053 0.93189 1.00000
Al2 Al 0.42973 0.85947 0.43189 1.00000
S1 S 0.33793 0.67586 0.00322 1.00000
S2 S 0.68759 0.37519 0.89039 1.00000
S3 S 0.50714 0.01428 0.79733 1.00000
S4 S 0.29599 0.59198 0.64851 1.00000
S5 S 0.93912 0.87823 0.52914 1.00000
S6 S 0.66207 0.32414 0.50322 1.00000
S7 S 0.31241 0.62481 0.39039 1.00000
S8 S 0.49286 0.98572 0.29733 1.00000
S9 S 0.70401 0.40802 0.14851 1.00000
S10 S 0.06088 0.12177 0.02914 1.00000
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