K3BiH
Alexandria ALEXAlex-ID: agm005752118 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_8068_spg14
KBi K3Bi KH
2023-07-07 18:27:57.331216
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005752118).
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 agm005752118
data_agm005752118
_cell_length_a 8.47230
_cell_length_b 9.41283
_cell_length_c 9.47145
_cell_angle_alpha 98.53678
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 746.96350
_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 0.99387 0.05216 0.22227 1.00000
K2 K 0.00613 0.94784 0.77773 1.00000
K3 K 0.49387 0.44784 0.27773 1.00000
K4 K 0.50613 0.55216 0.72227 1.00000
K5 K 0.99438 0.47581 0.29646 1.00000
K6 K 0.00562 0.52419 0.70354 1.00000
K7 K 0.49438 0.02419 0.20354 1.00000
K8 K 0.50562 0.97581 0.79646 1.00000
K9 K 0.74833 0.18275 0.57568 1.00000
K10 K 0.25167 0.81725 0.42432 1.00000
K11 K 0.24833 0.31725 0.92432 1.00000
K12 K 0.75167 0.68275 0.07568 1.00000
Bi1 Bi 0.75154 0.78224 0.48537 1.00000
Bi2 Bi 0.24846 0.21776 0.51463 1.00000
Bi3 Bi 0.25154 0.71776 0.01463 1.00000
Bi4 Bi 0.74846 0.28224 0.98537 1.00000
H1 H 0.51458 0.20858 0.01637 1.00000
H2 H 0.48542 0.79142 0.98363 1.00000
H3 H 0.01458 0.29142 0.48363 1.00000
H4 H 0.98542 0.70858 0.51637 1.00000
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