K2PaAsS5
Alexandria ALEXAlex-ID: agm005159294 · Space group: Cmc2_1 (#36)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D5_224_spg36
KAsS2 KPaS3
2023-01-19 13:52:53.315522
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159294).
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 agm005159294
data_agm005159294
_cell_length_a 4.24153
_cell_length_b 9.22161
_cell_length_c 14.09509
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.29576
_cell_volume 536.53457
_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 0.86834 0.73669 0.81871 1.00000
K2 K 0.09935 0.19870 0.65379 1.00000
K3 K 0.13166 0.26331 0.31871 1.00000
K4 K 0.90065 0.80130 0.15379 1.00000
Pa1 Pa 0.79192 0.58383 0.53659 1.00000
Pa2 Pa 0.20808 0.41617 0.03659 1.00000
As1 As 0.54915 0.09830 0.92899 1.00000
As2 As 0.45085 0.90170 0.42899 1.00000
S1 S 0.34271 0.68542 0.99243 1.00000
S2 S 0.68043 0.36086 0.91081 1.00000
S3 S 0.50782 0.01565 0.78337 1.00000
S4 S 0.28235 0.56470 0.65408 1.00000
S5 S 0.93655 0.87310 0.54520 1.00000
S6 S 0.65729 0.31458 0.49243 1.00000
S7 S 0.31957 0.63914 0.41081 1.00000
S8 S 0.49218 0.98435 0.28337 1.00000
S9 S 0.71765 0.43530 0.15408 1.00000
S10 S 0.06345 0.12690 0.04520 1.00000
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