K3H7Br2
Alexandria ALEXAlex-ID: agm101779264 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B3C7_907_spg1
KH7 KBr
2025-05-18 20:19:58
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101779264).
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 agm101779264
data_agm101779264
_cell_length_a 4.79836
_cell_length_b 4.90800
_cell_length_c 12.01557
_cell_angle_alpha 87.38062
_cell_angle_beta 91.52113
_cell_angle_gamma 121.99367
_cell_volume 239.73810
_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 0.89240 0.93254 0.98866 1.00000
K2 K 0.53181 0.22967 0.30967 1.00000
K3 K 0.90337 0.96278 0.65043 1.00000
H1 H 0.69468 0.43085 0.51859 1.00000
H2 H 0.00134 0.79806 0.44736 1.00000
H3 H 0.07726 0.26310 0.43064 1.00000
H4 H 0.10923 0.43484 0.42692 1.00000
H5 H 0.23495 0.63477 0.63890 1.00000
H6 H 0.56300 0.26682 0.54653 1.00000
H7 H 0.20784 0.67964 0.57921 1.00000
Br1 Br 0.56408 0.28537 0.81928 1.00000
Br2 Br 0.22005 0.58154 0.14382 1.00000
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