Zr2Ag3S2
Alexandria ALEXAlex-ID: agm010021804 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C3_104_spg12
Ag ZrS
2024-06-27 20:16:59.550382
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010021804).
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
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# CIF generated by HEAS from Alexandria entry agm010021804
data_agm010021804
_cell_length_a 6.51950
_cell_length_b 6.51950
_cell_length_c 6.32360
_cell_angle_alpha 78.74353
_cell_angle_beta 78.74353
_cell_angle_gamma 33.08361
_cell_volume 143.64179
_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
Zr1 Zr 0.70403 0.70403 0.24621 1.00000
Zr2 Zr 0.29597 0.29597 0.75379 1.00000
Ag1 Ag 0.00000 0.00000 0.50000 1.00000
Ag2 Ag 0.61831 0.61831 0.69541 1.00000
Ag3 Ag 0.38169 0.38169 0.30459 1.00000
S1 S 0.12110 0.12110 0.05737 1.00000
S2 S 0.87890 0.87890 0.94263 1.00000
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