LaMnS2BrO6
Alexandria ALEXAlex-ID: agm010905072 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E6_27_spg2
MnSO4 Mn7Br12O MnS2 La2(SO4)3 LaBrO
2025-01-19 02:07:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010905072).
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 agm010905072
data_agm010905072
_cell_length_a 7.05239
_cell_length_b 7.47758
_cell_length_c 8.25272
_cell_angle_alpha 86.40827
_cell_angle_beta 107.27075
_cell_angle_gamma 115.60041
_cell_volume 373.69509
_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
La1 La 0.82423 0.17985 0.46887 1.00000
La2 La 0.17577 0.82015 0.53113 1.00000
Mn1 Mn 0.17798 0.88590 0.01257 1.00000
Mn2 Mn 0.82202 0.11410 0.98743 1.00000
S1 S 0.84405 0.51873 0.18314 1.00000
S2 S 0.15595 0.48127 0.81686 1.00000
S3 S 0.71622 0.77374 0.69152 1.00000
S4 S 0.28378 0.22626 0.30848 1.00000
Br1 Br 0.42588 0.14434 0.83652 1.00000
Br2 Br 0.57412 0.85566 0.16348 1.00000
O1 O 0.10741 0.66552 0.82064 1.00000
O2 O 0.17147 0.48371 0.63163 1.00000
O3 O 0.43557 0.11976 0.38006 1.00000
O4 O 0.89259 0.33448 0.17936 1.00000
O5 O 0.10947 0.11938 0.40511 1.00000
O6 O 0.15974 0.13213 0.12291 1.00000
O7 O 0.07049 0.70494 0.20651 1.00000
O8 O 0.82853 0.51629 0.36837 1.00000
O9 O 0.92951 0.29506 0.79349 1.00000
O10 O 0.56443 0.88024 0.61994 1.00000
O11 O 0.84026 0.86787 0.87709 1.00000
O12 O 0.89053 0.88062 0.59489 1.00000
