SmMoBrO4
Alexandria ALEXAlex-ID: agm003237409 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_100_spg2
SmMoBrO4
2021-12-26 12:46:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003237409).
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 agm003237409
data_agm003237409
_cell_length_a 7.01558
_cell_length_b 7.43916
_cell_length_c 11.42513
_cell_angle_alpha 107.82413
_cell_angle_beta 107.40413
_cell_angle_gamma 91.01911
_cell_volume 537.73069
_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
O1 O 0.67392 0.73230 0.96333 1.00000
O2 O 0.32608 0.26770 0.03667 1.00000
O3 O 0.00355 0.85890 0.20664 1.00000
O4 O 0.99645 0.14110 0.79336 1.00000
O5 O 0.62725 0.65907 0.19797 1.00000
O6 O 0.37275 0.34093 0.80203 1.00000
O7 O 0.37893 0.96952 0.80869 1.00000
O8 O 0.62107 0.03048 0.19131 1.00000
O9 O 0.03900 0.61091 0.68501 1.00000
O10 O 0.96100 0.38909 0.31499 1.00000
O11 O 0.67915 0.41702 0.70160 1.00000
O12 O 0.32085 0.58298 0.29840 1.00000
O13 O 0.68341 0.49064 0.45984 1.00000
O14 O 0.31659 0.50936 0.54016 1.00000
O15 O 0.66480 0.78949 0.70069 1.00000
O16 O 0.33520 0.21051 0.29931 1.00000
Mo1 Mo 0.73822 0.81777 0.13544 1.00000
Mo2 Mo 0.26178 0.18223 0.86456 1.00000
Mo3 Mo 0.77268 0.57578 0.63288 1.00000
Mo4 Mo 0.22732 0.42422 0.36712 1.00000
Br1 Br 0.25635 0.99624 0.51332 1.00000
Br2 Br 0.74365 0.00376 0.48668 1.00000
Br3 Br 0.20677 0.73210 0.98563 1.00000
Br4 Br 0.79323 0.26790 0.01437 1.00000
Sm1 Sm 0.63715 0.11708 0.72890 1.00000
Sm2 Sm 0.36285 0.88292 0.27110 1.00000
Sm3 Sm 0.39745 0.63913 0.76965 1.00000
Sm4 Sm 0.60255 0.36087 0.23035 1.00000
