K2Bi(IO3)5
Alexandria ALEXAlex-ID: agm005221470 · Space group: Aem2 (#39)
Basic Information
Formula
K2Bi(IO3)5
Alex-ID
agm005221470
Elements
4
Sites
46
Space group
Aem2 (#39)
Crystal system
orthorhombic
Volume
812.89
ų
Cell a
8.3329
Å
Cell b
8.3455
Å
Cell c
12.4095
Å
α angle
90.00
°
β angle
109.62
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2Bi(IO3)5
K
4.00 · 8.7%
Bi
2.00 · 4.3%
I
10.00 · 21.7%
O
30.00 · 65.2%
Energy & Stability
Energy above hull
0.0000
eV/atom
Formation energy
-1.1780
eV/atom
Corrected total energy
-230.6047
eV
Raw total energy
-209.5360
eV
Electronic Structure
Indirect band gap
2.8970
eV
Direct band gap
2.9574
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D15_34_spg39
Decomposition
K2Bi(IO3)5
Computed at
2024-10-07 00:26:28
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: agm005221470).
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 agm005221470
data_agm005221470
_cell_length_a 8.33289
_cell_length_b 8.34545
_cell_length_c 12.40953
_cell_angle_alpha 90.00000
_cell_angle_beta 109.61788
_cell_angle_gamma 90.00000
_cell_volume 812.88629
_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 0.74672 0.00000 0.00000 1.00000
K2 K 0.24672 0.00000 0.00000 1.00000
K3 K 0.48701 0.50841 0.50000 1.00000
K4 K 0.98701 0.49159 0.50000 1.00000
Bi1 Bi 0.81757 0.50000 0.00000 1.00000
Bi2 Bi 0.31757 0.50000 0.00000 1.00000
I1 I 0.87210 0.26530 0.78915 1.00000
I2 I 0.08296 0.73470 0.21085 1.00000
I3 I 0.37210 0.73470 0.78915 1.00000
I4 I 0.58296 0.26530 0.21085 1.00000
I5 I 0.82925 0.75440 0.72687 1.00000
I6 I 0.10239 0.24560 0.27313 1.00000
I7 I 0.32925 0.24560 0.72687 1.00000
I8 I 0.60239 0.75440 0.27313 1.00000
I9 I 0.53024 0.05079 0.50000 1.00000
I10 I 0.03024 0.94921 0.50000 1.00000
O1 O 0.92350 0.06209 0.84272 1.00000
O2 O 0.08079 0.93791 0.15728 1.00000
O3 O 0.42350 0.93791 0.84272 1.00000
O4 O 0.58079 0.06209 0.15728 1.00000
O5 O 0.01563 0.38067 0.91667 1.00000
O6 O 0.09896 0.61933 0.08333 1.00000
O7 O 0.51563 0.61933 0.91667 1.00000
O8 O 0.59896 0.38067 0.08333 1.00000
O9 O 0.69097 0.30289 0.84159 1.00000
O10 O 0.84938 0.69711 0.15841 1.00000
O11 O 0.19097 0.69711 0.84159 1.00000
O12 O 0.34938 0.30289 0.15841 1.00000
O13 O 0.82425 0.71380 0.87167 1.00000
O14 O 0.95257 0.28620 0.12833 1.00000
O15 O 0.32425 0.28620 0.87167 1.00000
O16 O 0.45257 0.71380 0.12833 1.00000
O17 O 0.82414 0.55277 0.66744 1.00000
O18 O 0.15671 0.44723 0.33256 1.00000
O19 O 0.32414 0.44723 0.66744 1.00000
O20 O 0.65671 0.55277 0.33256 1.00000
O21 O 0.60191 0.80387 0.65916 1.00000
O22 O 0.94275 0.19613 0.34084 1.00000
O23 O 0.10191 0.19613 0.65916 1.00000
O24 O 0.44275 0.80387 0.34084 1.00000
O25 O 0.63669 0.19180 0.61646 1.00000
O26 O 0.02024 0.80820 0.38354 1.00000
O27 O 0.13669 0.80820 0.61646 1.00000
O28 O 0.52024 0.19180 0.38354 1.00000
O29 O 0.31107 0.08928 0.50000 1.00000
O30 O 0.81107 0.91072 0.50000 1.00000
