K4AsH5S3O16
Alexandria ALEXAlex-ID: agm006309548 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D5E16_5_spg1
K4AsH5S3O16
2025-03-29 07:30:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006309548).
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 agm006309548
data_agm006309548
_cell_length_a 7.51143
_cell_length_b 7.58145
_cell_length_c 7.62516
_cell_angle_alpha 80.97500
_cell_angle_beta 84.98713
_cell_angle_gamma 78.98982
_cell_volume 420.22532
_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 0.80865 0.22102 0.95243 1.00000
K2 K 0.33553 0.17014 0.64786 1.00000
K3 K 0.67014 0.82446 0.35589 1.00000
K4 K 0.16892 0.80517 0.05139 1.00000
As1 As 0.81515 0.27179 0.44304 1.00000
H1 H 0.01786 0.56284 0.72395 1.00000
H2 H 0.01892 0.03914 0.60476 1.00000
H3 H 0.54367 0.46144 0.53236 1.00000
H4 H 0.00438 0.44964 0.26215 1.00000
H5 H 0.51172 0.53983 0.99758 1.00000
S1 S 0.69640 0.74101 0.88147 1.00000
S2 S 0.19528 0.71301 0.54474 1.00000
S3 S 0.29448 0.28091 0.10642 1.00000
O1 O 0.45175 0.35175 0.00009 1.00000
O2 O 0.21503 0.17130 0.99740 1.00000
O3 O 0.81886 0.57916 0.82685 1.00000
O4 O 0.60753 0.85954 0.73190 1.00000
O5 O 0.17717 0.85144 0.66613 1.00000
O6 O 0.14430 0.53586 0.66344 1.00000
O7 O 0.95881 0.16772 0.61604 1.00000
O8 O 0.62246 0.34431 0.58031 1.00000
O9 O 0.38408 0.65165 0.48155 1.00000
O10 O 0.07025 0.77199 0.40284 1.00000
O11 O 0.88325 0.47230 0.34931 1.00000
O12 O 0.79259 0.13184 0.30385 1.00000
O13 O 0.35162 0.16956 0.27577 1.00000
O14 O 0.15577 0.44691 0.14037 1.00000
O15 O 0.78245 0.83968 0.99165 1.00000
O16 O 0.54278 0.66410 0.01437 1.00000
