Ba8Mn6Fe2BrO22
Alexandria ALEXAlex-ID: agm010926499 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D8E22_0_spg38
Ba6Mn5O16 BaMnO3 Ba3Fe2Br2O5 Mn(FeO2)2
2024-12-11 11:03:47
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010926499).
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 agm010926499
data_agm010926499
_cell_length_a 5.83920
_cell_length_b 5.83920
_cell_length_c 20.10247
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 119.68574
_cell_volume 595.46201
_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
Ba1 Ba 0.00076 0.99924 0.38286 1.00000
Ba2 Ba 0.00076 0.99924 0.61714 1.00000
Ba3 Ba 0.99728 0.00272 0.84080 1.00000
Ba4 Ba 0.99728 0.00272 0.15920 1.00000
Ba5 Ba 0.67004 0.32996 0.27103 1.00000
Ba6 Ba 0.67004 0.32996 0.72897 1.00000
Ba7 Ba 0.66669 0.33331 0.50000 1.00000
Ba8 Ba 0.33114 0.66886 0.00000 1.00000
Mn1 Mn 0.33147 0.66853 0.18257 1.00000
Mn2 Mn 0.33147 0.66853 0.81743 1.00000
Mn3 Mn 0.33839 0.66161 0.31212 1.00000
Mn4 Mn 0.33839 0.66161 0.68788 1.00000
Mn5 Mn 0.33356 0.66644 0.43765 1.00000
Mn6 Mn 0.33356 0.66644 0.56235 1.00000
Fe1 Fe 0.66031 0.33969 0.09258 1.00000
Fe2 Fe 0.66031 0.33969 0.90742 1.00000
Br1 Br 0.99417 0.00583 0.00000 1.00000
O1 O 0.63683 0.80978 0.25568 1.00000
O2 O 0.19208 0.80792 0.25197 1.00000
O3 O 0.19022 0.36317 0.25568 1.00000
O4 O 0.63683 0.80978 0.74432 1.00000
O5 O 0.19208 0.80792 0.74803 1.00000
O6 O 0.19022 0.36317 0.74432 1.00000
O7 O 0.48481 0.51519 0.12575 1.00000
O8 O 0.49422 0.00229 0.13014 1.00000
O9 O 0.99771 0.50578 0.13014 1.00000
O10 O 0.48481 0.51519 0.87425 1.00000
O11 O 0.49422 0.00229 0.86986 1.00000
O12 O 0.99771 0.50578 0.86986 1.00000
O13 O 0.04025 0.51887 0.37661 1.00000
O14 O 0.48338 0.51662 0.37806 1.00000
O15 O 0.48113 0.95975 0.37661 1.00000
O16 O 0.04025 0.51887 0.62339 1.00000
O17 O 0.48338 0.51662 0.62194 1.00000
O18 O 0.48113 0.95975 0.62339 1.00000
O19 O 0.62821 0.81406 0.50000 1.00000
O20 O 0.18534 0.81466 0.50000 1.00000
O21 O 0.18594 0.37179 0.50000 1.00000
O22 O 0.65650 0.34350 0.00000 1.00000
