KBi6IO9
Alexandria ALEXAlex-ID: agm006227976 · Space group: Ia-3d (#230)
Basic Information
Formula
KBi6IO9
Alex-ID
agm006227976
Elements
4
Sites
136
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
2,739.40
ų
Cell a
15.2672
Å
Cell b
15.2672
Å
Cell c
15.2672
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KBi6IO9
K
8.00 · 5.9%
Bi
48.00 · 35.3%
I
8.00 · 5.9%
O
72.00 · 52.9%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.6340
eV/atom
Corrected total energy
-786.7154
eV
Raw total energy
-736.1505
eV
Electronic Structure
Indirect band gap
2.2840
eV
Direct band gap
2.2840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
ABC6D9_1_spg230
Decomposition
KBi6IO9
Computed at
2023-11-03 13:25:17
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: agm006227976).
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
Loading 3D structure…
Style: Ball & Stick
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006227976
data_agm006227976
_cell_length_a 15.26720
_cell_length_b 15.26720
_cell_length_c 15.26720
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 2739.40483
_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 0.00000 0.50000 0.50000 1.00000
K2 K 0.00000 0.50000 0.00000 1.00000
K3 K 0.50000 0.50000 0.50000 1.00000
K4 K 0.50000 0.00000 0.00000 1.00000
K5 K 0.00000 0.00000 0.50000 1.00000
K6 K 0.50000 0.00000 0.50000 1.00000
K7 K 0.00000 0.00000 0.00000 1.00000
K8 K 0.50000 0.50000 0.00000 1.00000
Bi1 Bi 0.73947 0.25000 0.98947 1.00000
Bi2 Bi 0.01966 0.48034 0.25000 1.00000
Bi3 Bi 0.98947 0.75000 0.73947 1.00000
Bi4 Bi 0.26966 0.23034 0.75000 1.00000
Bi5 Bi 0.76053 0.75000 0.51053 1.00000
Bi6 Bi 0.98034 0.96069 0.23034 1.00000
Bi7 Bi 0.25000 0.76053 0.51053 1.00000
Bi8 Bi 0.25000 0.73034 0.76966 1.00000
Bi9 Bi 0.23034 0.98034 0.96069 1.00000
Bi10 Bi 0.48034 0.73034 0.46069 1.00000
Bi11 Bi 0.75000 0.01053 0.26053 1.00000
Bi12 Bi 0.48947 0.75000 0.23947 1.00000
Bi13 Bi 0.75000 0.98034 0.51966 1.00000
Bi14 Bi 0.25000 0.26053 0.01053 1.00000
Bi15 Bi 0.51966 0.26966 0.53931 1.00000
Bi16 Bi 0.26053 0.01053 0.25000 1.00000
Bi17 Bi 0.76053 0.51053 0.25000 1.00000
Bi18 Bi 0.23947 0.25000 0.48947 1.00000
Bi19 Bi 0.26966 0.53931 0.51966 1.00000
Bi20 Bi 0.48947 0.23947 0.25000 1.00000
Bi21 Bi 0.98034 0.51966 0.75000 1.00000
Bi22 Bi 0.23947 0.48947 0.75000 1.00000
Bi23 Bi 0.96069 0.23034 0.98034 1.00000
Bi24 Bi 0.25000 0.48947 0.23947 1.00000
Bi25 Bi 0.73034 0.46069 0.48034 1.00000
Bi26 Bi 0.51053 0.76053 0.75000 1.00000
Bi27 Bi 0.73034 0.76966 0.25000 1.00000
Bi28 Bi 0.51966 0.75000 0.98034 1.00000
Bi29 Bi 0.53931 0.51966 0.26966 1.00000
Bi30 Bi 0.98947 0.73947 0.25000 1.00000
Bi31 Bi 0.25000 0.98947 0.73947 1.00000
Bi32 Bi 0.76966 0.25000 0.73034 1.00000
Bi33 Bi 0.75000 0.51053 0.76053 1.00000
Bi34 Bi 0.01966 0.03931 0.76966 1.00000
Bi35 Bi 0.46069 0.48034 0.73034 1.00000
Bi36 Bi 0.23034 0.75000 0.26966 1.00000
Bi37 Bi 0.75000 0.23947 0.48947 1.00000
Bi38 Bi 0.26053 0.75000 0.01053 1.00000
Bi39 Bi 0.48034 0.25000 0.01966 1.00000
Bi40 Bi 0.75000 0.73947 0.98947 1.00000
Bi41 Bi 0.51053 0.25000 0.76053 1.00000
Bi42 Bi 0.75000 0.26966 0.23034 1.00000
Bi43 Bi 0.03931 0.76966 0.01966 1.00000
Bi44 Bi 0.76966 0.01966 0.03931 1.00000
Bi45 Bi 0.01053 0.26053 0.75000 1.00000
Bi46 Bi 0.73947 0.98947 0.75000 1.00000
Bi47 Bi 0.01053 0.25000 0.26053 1.00000
Bi48 Bi 0.25000 0.01966 0.48034 1.00000
I1 I 0.25000 0.25000 0.25000 1.00000
I2 I 0.25000 0.50000 0.00000 1.00000
I3 I 0.50000 0.00000 0.75000 1.00000
I4 I 0.00000 0.25000 0.50000 1.00000
I5 I 0.75000 0.75000 0.75000 1.00000
I6 I 0.00000 0.75000 0.50000 1.00000
I7 I 0.75000 0.50000 0.00000 1.00000
I8 I 0.50000 0.00000 0.25000 1.00000
O1 O 0.71107 0.60554 0.35554 1.00000
O2 O 0.06255 0.71498 0.15072 1.00000
O3 O 0.91182 0.34928 0.06425 1.00000
O4 O 0.43745 0.58818 0.65243 1.00000
O5 O 0.28893 0.39446 0.64446 1.00000
O6 O 0.64446 0.85554 0.25000 1.00000
O7 O 0.41182 0.34757 0.56255 1.00000
O8 O 0.35554 0.71107 0.60554 1.00000
O9 O 0.35554 0.14446 0.75000 1.00000
O10 O 0.08818 0.93745 0.15243 1.00000
O11 O 0.34928 0.78502 0.43745 1.00000
O12 O 0.21498 0.15243 0.56425 1.00000
O13 O 0.34757 0.28502 0.93575 1.00000
O14 O 0.71498 0.06425 0.65243 1.00000
O15 O 0.65072 0.21498 0.56255 1.00000
O16 O 0.15243 0.08818 0.93745 1.00000
O17 O 0.58818 0.43575 0.15072 1.00000
O18 O 0.56425 0.21498 0.15243 1.00000
O19 O 0.06425 0.65243 0.71498 1.00000
O20 O 0.93575 0.08818 0.65072 1.00000
O21 O 0.14446 0.75000 0.35554 1.00000
O22 O 0.93745 0.15243 0.08818 1.00000
O23 O 0.34757 0.56255 0.41182 1.00000
O24 O 0.56425 0.84928 0.41182 1.00000
O25 O 0.75000 0.35554 0.14446 1.00000
O26 O 0.65072 0.93575 0.08818 1.00000
O27 O 0.89446 0.78893 0.14446 1.00000
O28 O 0.65243 0.71498 0.06425 1.00000
O29 O 0.93745 0.28502 0.84928 1.00000
O30 O 0.43575 0.15072 0.58818 1.00000
O31 O 0.25000 0.64446 0.85554 1.00000
O32 O 0.34928 0.06425 0.91182 1.00000
O33 O 0.15072 0.06255 0.71498 1.00000
O34 O 0.43745 0.34928 0.78502 1.00000
O35 O 0.21498 0.56255 0.65072 1.00000
O36 O 0.78893 0.14446 0.89446 1.00000
O37 O 0.84757 0.91182 0.06255 1.00000
O38 O 0.10554 0.39446 0.25000 1.00000
O39 O 0.78502 0.43745 0.34928 1.00000
O40 O 0.60554 0.35554 0.71107 1.00000
O41 O 0.85554 0.10554 0.21107 1.00000
O42 O 0.39446 0.64446 0.28893 1.00000
O43 O 0.84928 0.93745 0.28502 1.00000
O44 O 0.64446 0.28893 0.39446 1.00000
O45 O 0.71498 0.15072 0.06255 1.00000
O46 O 0.15243 0.56425 0.21498 1.00000
O47 O 0.84928 0.41182 0.56425 1.00000
O48 O 0.85554 0.25000 0.64446 1.00000
O49 O 0.39446 0.25000 0.10554 1.00000
O50 O 0.84757 0.43575 0.78502 1.00000
O51 O 0.78502 0.84757 0.43575 1.00000
O52 O 0.06425 0.91182 0.34928 1.00000
O53 O 0.43575 0.78502 0.84757 1.00000
O54 O 0.14446 0.89446 0.78893 1.00000
O55 O 0.93575 0.34757 0.28502 1.00000
O56 O 0.56255 0.65072 0.21498 1.00000
O57 O 0.89446 0.60554 0.75000 1.00000
O58 O 0.06255 0.84757 0.91182 1.00000
O59 O 0.75000 0.89446 0.60554 1.00000
O60 O 0.41182 0.56425 0.84928 1.00000
O61 O 0.21107 0.85554 0.10554 1.00000
O62 O 0.56255 0.41182 0.34757 1.00000
O63 O 0.08818 0.65072 0.93575 1.00000
O64 O 0.28502 0.84928 0.93745 1.00000
O65 O 0.65243 0.43745 0.58818 1.00000
O66 O 0.25000 0.10554 0.39446 1.00000
O67 O 0.10554 0.21107 0.85554 1.00000
O68 O 0.91182 0.06255 0.84757 1.00000
O69 O 0.28502 0.93575 0.34757 1.00000
O70 O 0.15072 0.58818 0.43575 1.00000
O71 O 0.58818 0.65243 0.43745 1.00000
O72 O 0.60554 0.75000 0.89446 1.00000
