K2BiH
Alexandria ALEXAlex-ID: agm071289907 · Space group: P4_332 (#212)
Basic Information
Formula
K2BiH
Alex-ID
agm071289907
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,182.11
ų
Cell a
12.9706
Å
Cell b
12.9706
Å
Cell c
12.9706
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2BiH
K
24.00 · 50.0%
Bi
12.00 · 25.0%
H
12.00 · 25.0%
Energy & Stability
Energy above hull
0.1381
eV/atom
Formation energy
-0.1748
eV/atom
Corrected total energy
-120.2920
eV
Raw total energy
-120.2920
eV
Electronic Structure
Indirect band gap
0.8174
eV
Direct band gap
0.8174
eV
DOS at Fermi level
-1.2598
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC2_11068_spg212
Decomposition
KBi KH
Computed at
2024-08-06 22:55:35.492340
Citation
Alexandria website
https://alexandria.icams.rub.de/
Attribution
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071289907).
Reference
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
BibTeX
@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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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071289907
data_agm071289907
_cell_length_a 12.97057
_cell_length_b 12.97057
_cell_length_c 12.97057
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2182.11353
_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 0.91511 0.72627 0.67721 1.00000
K2 K 0.58489 0.27373 0.17721 1.00000
K3 K 0.08489 0.22627 0.82279 1.00000
K4 K 0.41511 0.77373 0.32279 1.00000
K5 K 0.67721 0.91511 0.72627 1.00000
K6 K 0.17721 0.58489 0.27373 1.00000
K7 K 0.82279 0.08489 0.22627 1.00000
K8 K 0.32279 0.41511 0.77373 1.00000
K9 K 0.72627 0.67721 0.91511 1.00000
K10 K 0.27373 0.17721 0.58489 1.00000
K11 K 0.22627 0.82279 0.08489 1.00000
K12 K 0.77373 0.32279 0.41511 1.00000
K13 K 0.97627 0.66511 0.07279 1.00000
K14 K 0.52373 0.33489 0.57279 1.00000
K15 K 0.47627 0.83489 0.92721 1.00000
K16 K 0.02373 0.16511 0.42721 1.00000
K17 K 0.16511 0.42721 0.02373 1.00000
K18 K 0.83489 0.92721 0.47627 1.00000
K19 K 0.33489 0.57279 0.52373 1.00000
K20 K 0.66511 0.07279 0.97627 1.00000
K21 K 0.92721 0.47627 0.83489 1.00000
K22 K 0.42721 0.02373 0.16511 1.00000
K23 K 0.07279 0.97627 0.66511 1.00000
K24 K 0.57279 0.52373 0.33489 1.00000
Bi1 Bi 0.12500 0.77859 0.47141 1.00000
Bi2 Bi 0.37500 0.22141 0.97141 1.00000
Bi3 Bi 0.87500 0.27859 0.02859 1.00000
Bi4 Bi 0.62500 0.72141 0.52859 1.00000
Bi5 Bi 0.47141 0.12500 0.77859 1.00000
Bi6 Bi 0.97141 0.37500 0.22141 1.00000
Bi7 Bi 0.02859 0.87500 0.27859 1.00000
Bi8 Bi 0.52859 0.62500 0.72141 1.00000
Bi9 Bi 0.77859 0.47141 0.12500 1.00000
Bi10 Bi 0.22141 0.97141 0.37500 1.00000
Bi11 Bi 0.27859 0.02859 0.87500 1.00000
Bi12 Bi 0.72141 0.52859 0.62500 1.00000
H1 H 0.12500 0.42368 0.82632 1.00000
H2 H 0.37500 0.57632 0.32632 1.00000
H3 H 0.87500 0.92368 0.67368 1.00000
H4 H 0.62500 0.07632 0.17368 1.00000
H5 H 0.82632 0.12500 0.42368 1.00000
H6 H 0.32632 0.37500 0.57632 1.00000
H7 H 0.67368 0.87500 0.92368 1.00000
H8 H 0.17368 0.62500 0.07632 1.00000
H9 H 0.42368 0.82632 0.12500 1.00000
H10 H 0.57632 0.32632 0.37500 1.00000
H11 H 0.92368 0.67368 0.87500 1.00000
H12 H 0.07632 0.17368 0.62500 1.00000
