KHo3S5
Alexandria ALEXAlex-ID: agm012575952 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C5_71_spg62
KHoS2 Ho2S3
2025-02-06 17:20:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012575952).
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 agm012575952
data_agm012575952
_cell_length_a 3.96817
_cell_length_b 11.79388
_cell_length_c 20.76710
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 971.90318
_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 0.75000 0.82021 0.60878 1.00000
K2 K 0.25000 0.17979 0.39122 1.00000
K3 K 0.25000 0.32021 0.89122 1.00000
K4 K 0.75000 0.67979 0.10878 1.00000
Ho1 Ho 0.25000 0.82670 0.33623 1.00000
Ho2 Ho 0.75000 0.17330 0.66377 1.00000
Ho3 Ho 0.75000 0.32670 0.16377 1.00000
Ho4 Ho 0.25000 0.67330 0.83623 1.00000
Ho5 Ho 0.75000 0.98648 0.20271 1.00000
Ho6 Ho 0.25000 0.01352 0.79729 1.00000
Ho7 Ho 0.25000 0.48648 0.29729 1.00000
Ho8 Ho 0.75000 0.51352 0.70271 1.00000
Ho9 Ho 0.25000 0.38134 0.54849 1.00000
Ho10 Ho 0.75000 0.61866 0.45151 1.00000
Ho11 Ho 0.75000 0.88134 0.95151 1.00000
Ho12 Ho 0.25000 0.11866 0.04849 1.00000
S1 S 0.75000 0.96065 0.07226 1.00000
S2 S 0.25000 0.03935 0.92774 1.00000
S3 S 0.25000 0.46065 0.42774 1.00000
S4 S 0.75000 0.53935 0.57226 1.00000
S5 S 0.25000 0.77230 0.46342 1.00000
S6 S 0.75000 0.22770 0.53658 1.00000
S7 S 0.75000 0.27230 0.03658 1.00000
S8 S 0.25000 0.72770 0.96342 1.00000
S9 S 0.75000 0.97983 0.33412 1.00000
S10 S 0.25000 0.02017 0.66588 1.00000
S11 S 0.25000 0.47983 0.16588 1.00000
S12 S 0.75000 0.52017 0.83412 1.00000
S13 S 0.25000 0.15427 0.18018 1.00000
S14 S 0.75000 0.84573 0.81982 1.00000
S15 S 0.75000 0.65427 0.31982 1.00000
S16 S 0.25000 0.34573 0.68018 1.00000
S17 S 0.25000 0.66385 0.70595 1.00000
S18 S 0.75000 0.33615 0.29405 1.00000
S19 S 0.75000 0.16385 0.79405 1.00000
S20 S 0.25000 0.83615 0.20595 1.00000
