Zr4Ag2S9
Alexandria ALEXAlex-ID: agm005642792 · Space group: P-3c1 (#165)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B4C9_141_spg2
ZrS2 ZrS3 Ag
2023-06-17 01:35:23.347213
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005642792).
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 agm005642792
data_agm005642792
_cell_length_a 6.51179
_cell_length_b 6.51389
_cell_length_c 18.21986
_cell_angle_alpha 89.98702
_cell_angle_beta 89.99807
_cell_angle_gamma 60.01208
_cell_volume 669.37460
_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 0.33386 0.33259 0.99166 1.00000
Zr2 Zr 0.33335 0.33267 0.49166 1.00000
Zr3 Zr 0.66614 0.66741 0.00834 1.00000
Zr4 Zr 0.33102 0.33468 0.18368 1.00000
Zr5 Zr 0.66665 0.66733 0.50834 1.00000
Zr6 Zr 0.66514 0.66592 0.31633 1.00000
Zr7 Zr 0.33486 0.33408 0.68367 1.00000
Zr8 Zr 0.66898 0.66532 0.81632 1.00000
Ag1 Ag 0.00010 0.00083 0.35119 1.00000
Ag2 Ag 0.00076 0.99909 0.14882 1.00000
Ag3 Ag 0.99990 0.99917 0.64881 1.00000
Ag4 Ag 0.99924 0.00091 0.85118 1.00000
S1 S 0.00097 0.33238 0.74971 1.00000
S2 S 0.33338 0.66743 0.75025 1.00000
S3 S 0.66772 0.99986 0.75005 1.00000
S4 S 0.99903 0.66762 0.25029 1.00000
S5 S 0.66662 0.33257 0.24975 1.00000
S6 S 0.33228 0.00014 0.24995 1.00000
S7 S 0.64060 0.98468 0.41636 1.00000
S8 S 0.98429 0.37509 0.41643 1.00000
S9 S 0.37420 0.64108 0.41663 1.00000
S10 S 0.62516 0.01539 0.08367 1.00000
S11 S 0.35929 0.62500 0.08352 1.00000
S12 S 0.01524 0.35896 0.08339 1.00000
S13 S 0.35940 0.01532 0.58364 1.00000
S14 S 0.01571 0.62491 0.58357 1.00000
S15 S 0.62580 0.35892 0.58337 1.00000
S16 S 0.37484 0.98461 0.91633 1.00000
S17 S 0.64071 0.37500 0.91648 1.00000
S18 S 0.98476 0.64104 0.91661 1.00000
