Cs2ZrMnS4
Alexandria ALEXAlex-ID: agm004770199 · Space group: Fddd (#70)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4_370_spg70
Cs2Mn3S4 Cs(MnS2)4 Cs(ZrS2)4 Cs2ZrS3
2023-01-30 22:00:55.093087
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004770199).
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 agm004770199
data_agm004770199
_cell_length_a 6.09770
_cell_length_b 7.85926
_cell_length_c 13.14377
_cell_angle_alpha 84.83726
_cell_angle_beta 76.58742
_cell_angle_gamma 67.17421
_cell_volume 564.73099
_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
Cs1 Cs 0.17713 0.00000 0.64574 1.00000
Cs2 Cs 0.82287 0.00000 0.35426 1.00000
Cs3 Cs 0.57287 0.50000 0.85426 1.00000
Cs4 Cs 0.92713 0.50000 0.14574 1.00000
Zr1 Zr 0.75000 0.50000 0.50000 1.00000
Zr2 Zr 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.25000 0.50000 0.50000 1.00000
Mn2 Mn 0.50000 0.00000 0.00000 1.00000
S1 S 0.29391 0.81364 0.10155 1.00000
S2 S 0.20910 0.18636 0.89845 1.00000
S3 S 0.89245 0.81364 0.89845 1.00000
S4 S 0.60454 0.18636 0.10155 1.00000
S5 S 0.45609 0.68636 0.39845 1.00000
S6 S 0.54090 0.31364 0.60155 1.00000
S7 S 0.85755 0.68636 0.60155 1.00000
S8 S 0.14546 0.31364 0.39845 1.00000
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