Mg2Mo3WS8
Alexandria ALEXAlex-ID: agm005517876 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D8_5_spg160
MoS2 MgS W
2023-06-11 03:06:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005517876).
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
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# CIF generated by HEAS from Alexandria entry agm005517876
data_agm005517876
_cell_length_a 7.13839
_cell_length_b 7.13853
_cell_length_c 7.13887
_cell_angle_alpha 63.04241
_cell_angle_beta 63.05130
_cell_angle_gamma 63.04748
_cell_volume 274.62532
_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 0.88887 0.88883 0.88883 1.00000
Mg2 Mg 0.13025 0.13043 0.13019 1.00000
Mo1 Mo 0.50523 0.50524 0.01367 1.00000
Mo2 Mo 0.01364 0.50523 0.50522 1.00000
Mo3 Mo 0.50520 0.01356 0.50520 1.00000
S1 S 0.74634 0.74631 0.74628 1.00000
S2 S 0.24546 0.24533 0.73684 1.00000
S3 S 0.24537 0.73698 0.24535 1.00000
S4 S 0.73687 0.24536 0.24548 1.00000
S5 S 0.72448 0.29687 0.72457 1.00000
S6 S 0.29688 0.72438 0.72455 1.00000
S7 S 0.26543 0.26555 0.26546 1.00000
S8 S 0.72451 0.72444 0.29688 1.00000
W1 W 0.47147 0.47150 0.47146 1.00000
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