YMgMoS4
Alexandria ALEXAlex-ID: agm005279775 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_651_spg74
Y2S3 MgS Mo MoS2
2023-05-06 17:45:21.532176
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279775).
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 agm005279775
data_agm005279775
_cell_length_a 7.62595
_cell_length_b 7.62595
_cell_length_c 7.62595
_cell_angle_alpha 119.69743
_cell_angle_beta 119.16504
_cell_angle_gamma 90.98859
_cell_volume 316.23025
_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
Y1 Y 0.00000 0.00000 0.00000 1.00000
Y2 Y 0.50000 0.00000 0.50000 1.00000
Mg1 Mg 0.62712 0.37712 0.25000 1.00000
Mg2 Mg 0.37288 0.62288 0.75000 1.00000
Mo1 Mo 0.00000 0.00000 0.50000 1.00000
Mo2 Mo 0.00000 0.50000 0.00000 1.00000
S1 S 0.78538 0.25552 0.52986 1.00000
S2 S 0.23611 0.74033 0.00422 1.00000
S3 S 0.23611 0.23189 0.49578 1.00000
S4 S 0.77435 0.74448 0.02986 1.00000
S5 S 0.76389 0.76811 0.50422 1.00000
S6 S 0.22565 0.25552 0.97014 1.00000
S7 S 0.21462 0.74448 0.47014 1.00000
S8 S 0.76389 0.25967 0.99578 1.00000
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