RbMnH4Cl3O2
Alexandria ALEXAlex-ID: agm005266704 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_28_spg2
RbMnH4Cl3O2
2022-12-13 01:42:38.960579
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005266704).
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 agm005266704
data_agm005266704
_cell_length_a 6.33268
_cell_length_b 7.77615
_cell_length_c 8.58050
_cell_angle_alpha 94.06696
_cell_angle_beta 101.68764
_cell_angle_gamma 102.85901
_cell_volume 400.41029
_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
Rb1 Rb 0.23559 0.90493 0.15615 1.00000
Rb2 Rb 0.76441 0.09507 0.84385 1.00000
Mn1 Mn 0.99771 0.32225 0.32764 1.00000
Mn2 Mn 0.00229 0.67775 0.67236 1.00000
H1 H 0.58417 0.72718 0.50959 1.00000
H2 H 0.41583 0.27282 0.49041 1.00000
H3 H 0.76507 0.85743 0.44222 1.00000
H4 H 0.23493 0.14257 0.55778 1.00000
H5 H 0.58544 0.38029 0.15228 1.00000
H6 H 0.41456 0.61971 0.84772 1.00000
H7 H 0.77037 0.49091 0.07515 1.00000
H8 H 0.22963 0.50909 0.92485 1.00000
Cl1 Cl 0.21346 0.64450 0.44797 1.00000
Cl2 Cl 0.78654 0.35550 0.55203 1.00000
Cl3 Cl 0.77901 0.00173 0.23929 1.00000
Cl4 Cl 0.22099 0.99827 0.76071 1.00000
Cl5 Cl 0.22397 0.33635 0.10990 1.00000
Cl6 Cl 0.77603 0.66365 0.89010 1.00000
O1 O 0.74159 0.79362 0.53595 1.00000
O2 O 0.25841 0.20638 0.46405 1.00000
O3 O 0.74232 0.39593 0.14478 1.00000
O4 O 0.25768 0.60407 0.85522 1.00000
