SmMgS2Br
Alexandria ALEXAlex-ID: agm022367672 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_28_spg11
SmSBr MgS
2024-10-27 03:42:14.044106
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022367672).
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 agm022367672
data_agm022367672
_cell_length_a 3.81525
_cell_length_b 7.57177
_cell_length_c 8.37512
_cell_angle_alpha 77.61934
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 236.31526
_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
Sm1 Sm 0.25000 0.82685 0.22402 1.00000
Sm2 Sm 0.75000 0.17315 0.77598 1.00000
Mg1 Mg 0.75000 0.66040 0.85063 1.00000
Mg2 Mg 0.25000 0.33960 0.14937 1.00000
S1 S 0.25000 0.89492 0.86823 1.00000
S2 S 0.75000 0.10508 0.13177 1.00000
S3 S 0.75000 0.57422 0.15965 1.00000
S4 S 0.25000 0.42578 0.84035 1.00000
Br1 Br 0.25000 0.23343 0.49218 1.00000
Br2 Br 0.75000 0.76657 0.50782 1.00000
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