MnH12Br3N4
Alexandria ALEXAlex-ID: agm006316656 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C4D12_207_spg12
H4BrN MnN
2024-12-03 05:21:15
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006316656).
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 agm006316656
data_agm006316656
_cell_length_a 6.38524
_cell_length_b 6.38524
_cell_length_c 7.59584
_cell_angle_alpha 69.34344
_cell_angle_beta 110.65656
_cell_angle_gamma 95.97925
_cell_volume 271.08005
_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
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
H1 H 0.42023 0.11680 0.14887 1.00000
H2 H 0.88320 0.57977 0.14887 1.00000
H3 H 0.57977 0.88320 0.85113 1.00000
H4 H 0.11680 0.42023 0.85113 1.00000
H5 H 0.36535 0.88904 0.31226 1.00000
H6 H 0.11096 0.63465 0.31226 1.00000
H7 H 0.63465 0.11096 0.68774 1.00000
H8 H 0.88904 0.36535 0.68774 1.00000
H9 H 0.27234 0.13955 0.28314 1.00000
H10 H 0.86045 0.72766 0.28314 1.00000
H11 H 0.72766 0.86045 0.71686 1.00000
H12 H 0.13955 0.27234 0.71686 1.00000
Br1 Br 0.50000 0.50000 0.50000 1.00000
Br2 Br 0.21633 0.78367 0.86823 1.00000
Br3 Br 0.78367 0.21633 0.13177 1.00000
N1 N 0.29677 0.04279 0.20860 1.00000
N2 N 0.95721 0.70323 0.20860 1.00000
N3 N 0.70323 0.95721 0.79140 1.00000
N4 N 0.04279 0.29677 0.79140 1.00000
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