MnH12Br2N4Cl
Alexandria ALEXAlex-ID: agm006316625 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D4E12_78_spg12
H4BrN H4NCl MnN
2025-02-26 07:25:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006316625).
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 agm006316625
data_agm006316625
_cell_length_a 6.26941
_cell_length_b 6.26941
_cell_length_c 10.17043
_cell_angle_alpha 61.12462
_cell_angle_beta 118.87538
_cell_angle_gamma 98.80481
_cell_volume 304.85399
_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 0.44957 0.10032 0.14091 1.00000
H2 H 0.89968 0.55043 0.14091 1.00000
H3 H 0.55043 0.89968 0.85909 1.00000
H4 H 0.10032 0.44957 0.85909 1.00000
H5 H 0.39357 0.87770 0.29493 1.00000
H6 H 0.12230 0.60643 0.29493 1.00000
H7 H 0.60643 0.12230 0.70507 1.00000
H8 H 0.87770 0.39357 0.70507 1.00000
H9 H 0.28757 0.17135 0.20686 1.00000
H10 H 0.82865 0.71243 0.20686 1.00000
H11 H 0.71243 0.82865 0.79314 1.00000
H12 H 0.17135 0.28757 0.79314 1.00000
Br1 Br 0.26340 0.73660 0.97020 1.00000
Br2 Br 0.73660 0.26340 0.02980 1.00000
N1 N 0.31878 0.04213 0.18204 1.00000
N2 N 0.95787 0.68122 0.18204 1.00000
N3 N 0.68122 0.95787 0.81796 1.00000
N4 N 0.04213 0.31878 0.81796 1.00000
Cl1 Cl 0.50000 0.50000 0.50000 1.00000
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