ZrS8
Alexandria ALEXAlex-ID: agm048829636 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB8_292_spg1
ZrS3 ZrS11
2025-03-01 03:41:10.754864
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048829636).
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 agm048829636
data_agm048829636
_cell_length_a 6.78951
_cell_length_b 9.13833
_cell_length_c 11.28044
_cell_angle_alpha 101.82393
_cell_angle_beta 88.39247
_cell_angle_gamma 115.73309
_cell_volume 615.62930
_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 0.82231 0.05741 0.51232 1.00000
Zr2 Zr 0.95662 0.40416 0.99349 1.00000
S1 S 0.22891 0.30195 0.89464 1.00000
S2 S 0.76487 0.31736 0.58783 1.00000
S3 S 0.09043 0.38518 0.61805 1.00000
S4 S 0.93490 0.54734 0.21561 1.00000
S5 S 0.07500 0.71742 0.08406 1.00000
S6 S 0.63988 0.16416 0.83600 1.00000
S7 S 0.80957 0.06360 0.28082 1.00000
S8 S 0.14877 0.44438 0.20177 1.00000
S9 S 0.15973 0.00684 0.46074 1.00000
S10 S 0.67057 0.83573 0.31627 1.00000
S11 S 0.61845 0.14198 0.01215 1.00000
S12 S 0.82136 0.62085 0.95795 1.00000
S13 S 0.56483 0.83349 0.61171 1.00000
S14 S 0.22635 0.47776 0.81038 1.00000
S15 S 0.79434 0.00985 0.74334 1.00000
S16 S 0.17310 0.17054 0.36286 1.00000
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