Cs2Mo9S10
Alexandria ALEXAlex-ID: agm007991901 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B9C10_3_spg148
Cs3Mo12S13 MoS2 Mo
2024-08-25 00:10:24.844522
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007991901).
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 agm007991901
data_agm007991901
_cell_length_a 13.67024
_cell_length_b 13.67024
_cell_length_c 13.67024
_cell_angle_alpha 40.93926
_cell_angle_beta 40.93926
_cell_angle_gamma 40.93926
_cell_volume 990.10942
_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 0.29368 0.29368 0.29368 1.00000
Cs2 Cs 0.70632 0.70632 0.70632 1.00000
Cs3 Cs 0.42762 0.42762 0.42762 1.00000
Cs4 Cs 0.57238 0.57238 0.57238 1.00000
Mo1 Mo 0.13171 0.31977 0.99796 1.00000
Mo2 Mo 0.31977 0.99796 0.13171 1.00000
Mo3 Mo 0.99796 0.13171 0.31977 1.00000
Mo4 Mo 0.86829 0.68023 0.00204 1.00000
Mo5 Mo 0.68023 0.00204 0.86829 1.00000
Mo6 Mo 0.00204 0.86829 0.68023 1.00000
Mo7 Mo 0.10365 0.91930 0.24291 1.00000
Mo8 Mo 0.91930 0.24291 0.10365 1.00000
Mo9 Mo 0.24291 0.10365 0.91930 1.00000
Mo10 Mo 0.89635 0.08070 0.75709 1.00000
Mo11 Mo 0.08070 0.75709 0.89635 1.00000
Mo12 Mo 0.75709 0.89635 0.08070 1.00000
Mo13 Mo 0.98702 0.80051 0.12260 1.00000
Mo14 Mo 0.80051 0.12260 0.98702 1.00000
Mo15 Mo 0.12260 0.98702 0.80051 1.00000
Mo16 Mo 0.01298 0.19949 0.87740 1.00000
Mo17 Mo 0.19949 0.87740 0.01298 1.00000
Mo18 Mo 0.87740 0.01298 0.19949 1.00000
S1 S 0.19932 0.19932 0.19932 1.00000
S2 S 0.80068 0.80068 0.80068 1.00000
S3 S 0.17537 0.83158 0.42589 1.00000
S4 S 0.83158 0.42589 0.17537 1.00000
S5 S 0.42589 0.17537 0.83158 1.00000
S6 S 0.82463 0.16842 0.57411 1.00000
S7 S 0.16842 0.57411 0.82463 1.00000
S8 S 0.57411 0.82463 0.16842 1.00000
S9 S 0.93915 0.59813 0.19382 1.00000
S10 S 0.59813 0.19382 0.93915 1.00000
S11 S 0.19382 0.93915 0.59813 1.00000
S12 S 0.06085 0.40187 0.80618 1.00000
S13 S 0.40187 0.80618 0.06085 1.00000
S14 S 0.80618 0.06085 0.40187 1.00000
S15 S 0.68788 0.93629 0.28711 1.00000
S16 S 0.93629 0.28711 0.68788 1.00000
S17 S 0.28711 0.68788 0.93629 1.00000
S18 S 0.31212 0.06371 0.71289 1.00000
S19 S 0.06371 0.71289 0.31212 1.00000
S20 S 0.71289 0.31212 0.06371 1.00000
