HfAg2S3
Alexandria ALEXAlex-ID: agm005757698 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_935_spg12
Ag2S HfS2
2023-08-25 03:36:17.179190
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005757698).
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 agm005757698
data_agm005757698
_cell_length_a 6.60633
_cell_length_b 6.60634
_cell_length_c 6.79487
_cell_angle_alpha 99.48675
_cell_angle_beta 99.48711
_cell_angle_gamma 120.08980
_cell_volume 242.20750
_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
Hf1 Hf 0.00222 0.99778 1.00000 1.00000
Hf2 Hf 0.66444 0.33557 0.00000 1.00000
Ag1 Ag 0.83337 0.16663 0.50000 1.00000
Ag2 Ag 0.33333 0.66667 0.00000 1.00000
Ag3 Ag 0.17386 0.82614 0.50000 1.00000
Ag4 Ag 0.49284 0.50717 0.50000 1.00000
S1 S 0.62105 0.95440 0.76726 1.00000
S2 S 0.04560 0.37894 0.23274 1.00000
S3 S 0.89336 0.59008 0.77271 1.00000
S4 S 0.25674 0.22670 0.77270 1.00000
S5 S 0.40992 0.10664 0.22730 1.00000
S6 S 0.77330 0.74326 0.22730 1.00000
Get direct link