MgS2Br
Alexandria ALEXAlex-ID: agm005769578 · Space group: C222_1 (#20)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_826_spg20
MgS2 MgS18 MgBr2
2023-07-12 06:23:21.770583
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005769578).
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 agm005769578
data_agm005769578
_cell_length_a 4.04213
_cell_length_b 8.17397
_cell_length_c 8.17402
_cell_angle_alpha 116.71058
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 241.25214
_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 0.50000 0.28944 0.28944 1.00000
Mg2 Mg 0.00000 0.71056 0.71056 1.00000
S1 S 0.64802 0.99070 0.79802 1.00000
S2 S 0.85198 0.20198 0.00930 1.00000
S3 S 0.35198 0.79802 0.99070 1.00000
S4 S 0.14802 0.00930 0.20198 1.00000
Br1 Br 0.25000 0.38574 0.61425 1.00000
Br2 Br 0.75000 0.61426 0.38575 1.00000
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