K2BiH5(CO2)5
Alexandria ALEXAlex-ID: agm006229983 · Space group: C2/c (#15)
Basic Information
Formula
K2BiH5(CO2)5
Alex-ID
agm006229983
Elements
5
Sites
46
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
617.25
ų
Cell a
7.3168
Å
Cell b
7.3168
Å
Cell c
12.5123
Å
α angle
88.18
°
β angle
88.18
°
γ angle
112.64
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2BiH5(CO2)5
K
4.00 · 8.7%
Bi
2.00 · 4.3%
H
10.00 · 21.7%
C
10.00 · 21.7%
O
20.00 · 43.5%
Energy & Stability
Energy above hull
0.1214
eV/atom
Formation energy
-1.4623
eV/atom
Corrected total energy
-303.2375
eV
Raw total energy
-289.1917
eV
Electronic Structure
Indirect band gap
4.1510
eV
Direct band gap
4.1637
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C5D5E10_0_spg15
Decomposition
KHCO3 Bi2CO5 H2O C
Computed at
2024-01-29 01:58:33.139684
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: agm006229983).
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 agm006229983
data_agm006229983
_cell_length_a 7.31685
_cell_length_b 7.31685
_cell_length_c 12.51234
_cell_angle_alpha 88.18193
_cell_angle_beta 88.18193
_cell_angle_gamma 112.63554
_cell_volume 617.25281
_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 0.04330 0.74469 0.11827 1.00000
K2 K 0.25531 0.95670 0.38173 1.00000
K3 K 0.95670 0.25531 0.88173 1.00000
K4 K 0.74469 0.04330 0.61827 1.00000
Bi1 Bi 0.83246 0.16754 0.25000 1.00000
Bi2 Bi 0.16754 0.83246 0.75000 1.00000
H1 H 0.34467 0.33778 0.07249 1.00000
H2 H 0.66222 0.65533 0.42751 1.00000
H3 H 0.65533 0.66222 0.92751 1.00000
H4 H 0.33778 0.34467 0.57249 1.00000
H5 H 0.48608 0.78300 0.03912 1.00000
H6 H 0.21700 0.51392 0.46088 1.00000
H7 H 0.51392 0.21700 0.96088 1.00000
H8 H 0.78300 0.48608 0.53912 1.00000
H9 H 0.50103 0.49897 0.25000 1.00000
H10 H 0.49897 0.50103 0.75000 1.00000
C1 C 0.20024 0.29283 0.11763 1.00000
C2 C 0.70717 0.79976 0.38237 1.00000
C3 C 0.79976 0.70717 0.88237 1.00000
C4 C 0.29283 0.20024 0.61763 1.00000
C5 C 0.57118 0.88892 0.09877 1.00000
C6 C 0.11108 0.42882 0.40123 1.00000
C7 C 0.42882 0.11108 0.90123 1.00000
C8 C 0.88892 0.57118 0.59877 1.00000
C9 C 0.59216 0.40784 0.25000 1.00000
C10 C 0.40784 0.59216 0.75000 1.00000
O1 O 0.16040 0.15773 0.19183 1.00000
O2 O 0.84227 0.83960 0.30817 1.00000
O3 O 0.83960 0.84227 0.80817 1.00000
O4 O 0.15773 0.16040 0.69183 1.00000
O5 O 0.08457 0.37784 0.09363 1.00000
O6 O 0.62216 0.91543 0.40637 1.00000
O7 O 0.91543 0.62216 0.90637 1.00000
O8 O 0.37784 0.08457 0.59363 1.00000
O9 O 0.75854 0.97335 0.08050 1.00000
O10 O 0.02665 0.24146 0.41950 1.00000
O11 O 0.24146 0.02665 0.91950 1.00000
O12 O 0.97335 0.75854 0.58050 1.00000
O13 O 0.47765 0.91775 0.17872 1.00000
O14 O 0.08225 0.52235 0.32128 1.00000
O15 O 0.52235 0.08225 0.82128 1.00000
O16 O 0.91775 0.47765 0.67872 1.00000
O17 O 0.58800 0.30630 0.33502 1.00000
O18 O 0.69370 0.41200 0.16498 1.00000
O19 O 0.41200 0.69370 0.66498 1.00000
O20 O 0.30630 0.58800 0.83502 1.00000
