MnNi3H6(ClO3)2
Alexandria ALEXAlex-ID: agm006299385 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D6E6_2_spg166
Ni2H3ClO3 Mn2H3ClO3
2024-02-21 14:07:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006299385).
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
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# CIF generated by HEAS from Alexandria entry agm006299385
data_agm006299385
_cell_length_a 6.38272
_cell_length_b 6.38272
_cell_length_c 6.38272
_cell_angle_alpha 64.47538
_cell_angle_beta 64.47538
_cell_angle_gamma 64.47538
_cell_volume 201.91741
_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 0.50000 0.50000 0.50000 1.00000
Ni1 Ni 0.00000 0.50000 0.50000 1.00000
Ni2 Ni 0.50000 0.00000 0.50000 1.00000
Ni3 Ni 0.50000 0.50000 0.00000 1.00000
H1 H 0.21370 0.21370 0.84280 1.00000
H2 H 0.84280 0.21370 0.21370 1.00000
H3 H 0.15720 0.78630 0.78630 1.00000
H4 H 0.78630 0.78630 0.15720 1.00000
H5 H 0.21370 0.84280 0.21370 1.00000
H6 H 0.78630 0.15720 0.78630 1.00000
Cl1 Cl 0.22125 0.22125 0.22125 1.00000
Cl2 Cl 0.77875 0.77875 0.77875 1.00000
O1 O 0.33438 0.73551 0.73551 1.00000
O2 O 0.73551 0.33438 0.73551 1.00000
O3 O 0.26449 0.26449 0.66562 1.00000
O4 O 0.26449 0.66562 0.26449 1.00000
O5 O 0.66562 0.26449 0.26449 1.00000
O6 O 0.73551 0.73551 0.33438 1.00000
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