K2ZnH8(CO5)2
Alexandria ALEXAlex-ID: agm006295129 · Space group: P2_1/c (#14)
Basic Information
Formula
K2ZnH8(CO5)2
Alex-ID
agm006295129
Elements
5
Sites
46
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
497.43
ų
Cell a
6.9955
Å
Cell b
6.3238
Å
Cell c
12.3780
Å
α angle
90.00
°
β angle
114.71
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2ZnH8(CO5)2
K
4.00 · 8.7%
Zn
2.00 · 4.3%
H
16.00 · 34.8%
C
4.00 · 8.7%
O
20.00 · 43.5%
Energy & Stability
Energy above hull
0.0109
eV/atom
Formation energy
-1.6873
eV/atom
Corrected total energy
-272.4768
eV
Raw total energy
-258.4310
eV
Electronic Structure
Indirect band gap
4.2309
eV
Direct band gap
4.2761
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2C2D8E10_1_spg14
Decomposition
Zn(HO)2 KHCO3 H2O
Computed at
2024-12-05 07:37:52
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: agm006295129).
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 agm006295129
data_agm006295129
_cell_length_a 6.99547
_cell_length_b 6.32379
_cell_length_c 12.37801
_cell_angle_alpha 90.00000
_cell_angle_beta 114.71235
_cell_angle_gamma 90.00000
_cell_volume 497.42898
_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 0.73452 0.33777 0.81702 1.00000
K2 K 0.26548 0.83777 0.68298 1.00000
K3 K 0.26548 0.66223 0.18298 1.00000
K4 K 0.73452 0.16223 0.31702 1.00000
Zn1 Zn 0.50000 0.50000 0.50000 1.00000
Zn2 Zn 0.50000 0.00000 0.00000 1.00000
H1 H 0.30162 0.33401 0.62993 1.00000
H2 H 0.69838 0.83401 0.87007 1.00000
H3 H 0.69838 0.66599 0.37007 1.00000
H4 H 0.30162 0.16599 0.12993 1.00000
H5 H 0.29006 0.19963 0.51248 1.00000
H6 H 0.70994 0.69963 0.98752 1.00000
H7 H 0.70994 0.80037 0.48752 1.00000
H8 H 0.29006 0.30037 0.01248 1.00000
H9 H 0.80004 0.16586 0.58024 1.00000
H10 H 0.93005 0.12121 0.10941 1.00000
H11 H 0.19996 0.83414 0.41976 1.00000
H12 H 0.80004 0.33414 0.08024 1.00000
H13 H 0.93005 0.37879 0.60941 1.00000
H14 H 0.06995 0.87879 0.89059 1.00000
H15 H 0.06995 0.62121 0.39059 1.00000
H16 H 0.19996 0.66586 0.91976 1.00000
C1 C 0.24250 0.33723 0.81449 1.00000
C2 C 0.75750 0.83723 0.68551 1.00000
C3 C 0.24250 0.16277 0.31449 1.00000
C4 C 0.75750 0.66277 0.18551 1.00000
O1 O 0.79425 0.18402 0.05226 1.00000
O2 O 0.20575 0.68402 0.44774 1.00000
O3 O 0.20575 0.81598 0.94774 1.00000
O4 O 0.79425 0.31598 0.55226 1.00000
O5 O 0.38825 0.22449 0.08843 1.00000
O6 O 0.61175 0.72449 0.41157 1.00000
O7 O 0.37507 0.31930 0.34299 1.00000
O8 O 0.62493 0.81930 0.15701 1.00000
O9 O 0.62493 0.68070 0.65701 1.00000
O10 O 0.37507 0.18070 0.84299 1.00000
O11 O 0.18407 0.07482 0.21056 1.00000
O12 O 0.81593 0.57482 0.28944 1.00000
O13 O 0.81593 0.92518 0.78944 1.00000
O14 O 0.61175 0.77551 0.91157 1.00000
O15 O 0.16817 0.09253 0.38839 1.00000
O16 O 0.83183 0.59253 0.11161 1.00000
O17 O 0.83183 0.90747 0.61161 1.00000
O18 O 0.16817 0.40747 0.88839 1.00000
O19 O 0.38825 0.27551 0.58843 1.00000
O20 O 0.18407 0.42518 0.71056 1.00000
