MoS2Cl3
Alexandria ALEXAlex-ID: agm005276608 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3_621_spg14
MoS2Cl3
2022-12-12 23:30:03.846898
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005276608).
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 agm005276608
data_agm005276608
_cell_length_a 7.74462
_cell_length_b 6.24850
_cell_length_c 14.43170
_cell_angle_alpha 65.22717
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 634.11480
_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
Mo1 Mo 0.59266 0.70245 0.99490 1.00000
Mo2 Mo 0.09266 0.29755 0.50510 1.00000
Mo3 Mo 0.40734 0.29755 0.00510 1.00000
Mo4 Mo 0.90734 0.70245 0.49490 1.00000
S1 S 0.71616 0.31421 0.04756 1.00000
S2 S 0.28384 0.68579 0.95244 1.00000
S3 S 0.78384 0.31421 0.54756 1.00000
S4 S 0.21616 0.68579 0.45244 1.00000
S5 S 0.04902 0.66325 0.35156 1.00000
S6 S 0.54902 0.33675 0.14844 1.00000
S7 S 0.95098 0.33675 0.64844 1.00000
S8 S 0.45098 0.66325 0.85156 1.00000
Cl1 Cl 0.68100 0.76665 0.36486 1.00000
Cl2 Cl 0.81900 0.76665 0.86486 1.00000
Cl3 Cl 0.18100 0.23335 0.13514 1.00000
Cl4 Cl 0.31900 0.23335 0.63514 1.00000
Cl5 Cl 0.92853 0.14479 0.38927 1.00000
Cl6 Cl 0.42853 0.85521 0.11073 1.00000
Cl7 Cl 0.07147 0.85521 0.61073 1.00000
Cl8 Cl 0.57147 0.14479 0.88927 1.00000
Cl9 Cl 0.67116 0.77518 0.58316 1.00000
Cl10 Cl 0.17116 0.22482 0.91684 1.00000
Cl11 Cl 0.32884 0.22482 0.41684 1.00000
Cl12 Cl 0.82884 0.77518 0.08316 1.00000
