KCoH4Br3O2
Alexandria ALEXAlex-ID: agm006313764 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D3E4_31_spg2
CoH2Br2O KBr H2O
2024-02-23 10:50:12
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006313764).
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 agm006313764
data_agm006313764
_cell_length_a 6.44601
_cell_length_b 6.89174
_cell_length_c 9.94509
_cell_angle_alpha 90.10450
_cell_angle_beta 101.64320
_cell_angle_gamma 90.84723
_cell_volume 432.65982
_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
K1 K 0.99592 0.63677 0.74787 1.00000
K2 K 0.00408 0.36323 0.25213 1.00000
Co1 Co 0.50070 0.17041 0.75146 1.00000
Co2 Co 0.49930 0.82959 0.24854 1.00000
H1 H 0.19400 0.78690 0.39739 1.00000
H2 H 0.80600 0.21310 0.60261 1.00000
H3 H 0.41558 0.76543 0.50089 1.00000
H4 H 0.58442 0.23457 0.49911 1.00000
H5 H 0.41963 0.22877 0.00536 1.00000
H6 H 0.58037 0.77123 0.99464 1.00000
H7 H 0.19705 0.21165 0.90109 1.00000
H8 H 0.80295 0.78835 0.09891 1.00000
Br1 Br 0.84201 0.75066 0.41600 1.00000
Br2 Br 0.15799 0.24934 0.58400 1.00000
Br3 Br 0.49851 0.80428 0.74775 1.00000
Br4 Br 0.50149 0.19572 0.25225 1.00000
Br5 Br 0.84646 0.24910 0.91968 1.00000
Br6 Br 0.15354 0.75090 0.08032 1.00000
O1 O 0.34528 0.75612 0.40319 1.00000
O2 O 0.65472 0.24388 0.59681 1.00000
O3 O 0.35042 0.23753 0.90761 1.00000
O4 O 0.64958 0.76247 0.09239 1.00000
