MgTiMoS4
Alexandria ALEXAlex-ID: agm005285094 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_651_spg74
Ti3S4 MgS Mo MoS2
2023-05-06 17:42:41.466262
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285094).
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 agm005285094
data_agm005285094
_cell_length_a 7.29798
_cell_length_b 7.29798
_cell_length_c 7.29798
_cell_angle_alpha 120.25078
_cell_angle_beta 117.49017
_cell_angle_gamma 91.98385
_cell_volume 279.16571
_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
Mg1 Mg 0.38120 0.63120 0.75000 1.00000
Mg2 Mg 0.61880 0.36880 0.25000 1.00000
Ti1 Ti 0.00000 0.50000 0.00000 1.00000
Ti2 Ti 0.00000 0.00000 0.50000 1.00000
Mo1 Mo 0.00000 0.00000 0.00000 1.00000
Mo2 Mo 0.50000 0.00000 0.50000 1.00000
S1 S 0.24509 0.22178 0.47669 1.00000
S2 S 0.77154 0.24663 0.52491 1.00000
S3 S 0.22172 0.24663 0.97509 1.00000
S4 S 0.75491 0.23159 0.97669 1.00000
S5 S 0.77828 0.75337 0.02491 1.00000
S6 S 0.24509 0.76841 0.02331 1.00000
S7 S 0.75491 0.77822 0.52331 1.00000
S8 S 0.22846 0.75337 0.47509 1.00000
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