Cs2MoS3O
Alexandria ALEXAlex-ID: agm005243465 · Space group: Pnma (#62)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3_35_spg62
Cs2MoO4 Cs2MoS4
2023-05-12 07:07:19.073677
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005243465).
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 agm005243465
data_agm005243465
_cell_length_a 7.47406
_cell_length_b 10.01716
_cell_length_c 12.53633
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 938.58095
_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 0.25000 0.16401 0.37854 1.00000
Cs2 Cs 0.25000 0.66401 0.12146 1.00000
Cs3 Cs 0.75000 0.83599 0.62146 1.00000
Cs4 Cs 0.75000 0.33599 0.87854 1.00000
Cs5 Cs 0.25000 0.96128 0.81316 1.00000
Cs6 Cs 0.25000 0.46128 0.68684 1.00000
Cs7 Cs 0.75000 0.03872 0.18684 1.00000
Cs8 Cs 0.75000 0.53872 0.31316 1.00000
Mo1 Mo 0.25000 0.24022 0.05318 1.00000
Mo2 Mo 0.25000 0.74022 0.44682 1.00000
Mo3 Mo 0.75000 0.75978 0.94682 1.00000
Mo4 Mo 0.75000 0.25978 0.55318 1.00000
S1 S 0.00819 0.33879 0.12056 1.00000
S2 S 0.49181 0.83879 0.37944 1.00000
S3 S 0.50819 0.66121 0.87944 1.00000
S4 S 0.99181 0.16121 0.62056 1.00000
S5 S 0.99181 0.66121 0.87944 1.00000
S6 S 0.50819 0.16121 0.62056 1.00000
S7 S 0.49181 0.33879 0.12056 1.00000
S8 S 0.00819 0.83879 0.37944 1.00000
S9 S 0.25000 0.02591 0.10022 1.00000
S10 S 0.25000 0.52591 0.39978 1.00000
S11 S 0.75000 0.97409 0.89978 1.00000
S12 S 0.75000 0.47409 0.60022 1.00000
O1 O 0.25000 0.25305 0.91254 1.00000
O2 O 0.25000 0.75305 0.58746 1.00000
O3 O 0.75000 0.74695 0.08746 1.00000
O4 O 0.75000 0.24695 0.41254 1.00000
