MnCuH8(BrO)4
Alexandria ALEXAlex-ID: agm006326239 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4D4E8_3_spg2
CuBr2 MnH2Br2O H2O
2024-02-25 01:48:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006326239).
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 agm006326239
data_agm006326239
_cell_length_a 4.13235
_cell_length_b 7.29371
_cell_length_c 9.06737
_cell_angle_alpha 93.70510
_cell_angle_beta 96.97487
_cell_angle_gamma 105.62928
_cell_volume 259.88140
_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 0.50000 1.00000
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
H1 H 0.10837 0.66088 0.89101 1.00000
H2 H 0.30956 0.55054 0.27683 1.00000
H3 H 0.33755 0.64935 0.04290 1.00000
H4 H 0.42550 0.40967 0.16298 1.00000
H5 H 0.57450 0.59033 0.83702 1.00000
H6 H 0.66245 0.35065 0.95710 1.00000
H7 H 0.69044 0.44946 0.72317 1.00000
H8 H 0.89163 0.33912 0.10899 1.00000
Br1 Br 0.05843 0.04820 0.80810 1.00000
Br2 Br 0.37566 0.74236 0.50102 1.00000
Br3 Br 0.62434 0.25764 0.49898 1.00000
Br4 Br 0.94157 0.95180 0.19190 1.00000
O1 O 0.34372 0.71685 0.94904 1.00000
O2 O 0.26841 0.48969 0.17262 1.00000
O3 O 0.73159 0.51031 0.82738 1.00000
O4 O 0.65628 0.28315 0.05096 1.00000
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