Zr2FeS4
Alexandria ALEXAlex-ID: agm005266170 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_22_spg12
ZrS2 Fe
2024-10-08 17:53:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266170).
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 agm005266170
data_agm005266170
_cell_length_a 3.68353
_cell_length_b 7.00333
_cell_length_c 6.31417
_cell_angle_alpha 63.21933
_cell_angle_beta 90.00727
_cell_angle_gamma 105.25104
_cell_volume 138.96183
_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 0.49916 0.99816 0.49285 1.00000
Zr2 Zr 0.99434 0.98851 0.01707 1.00000
Fe1 Fe 0.31724 0.63485 0.34848 1.00000
S1 S 0.62348 0.24682 0.04283 1.00000
S2 S 0.12326 0.24647 0.54131 1.00000
S3 S 0.37272 0.74536 0.95309 1.00000
S4 S 0.86484 0.72983 0.47602 1.00000
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