K5CoHO4
Alexandria ALEXAlex-ID: agm006769332 · Space group: Pnma (#62)
Basic Information
Formula
K5CoHO4
Alex-ID
agm006769332
Elements
4
Sites
88
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,683.45
ų
Cell a
11.0894
Å
Cell b
11.1924
Å
Cell c
13.5634
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K5CoHO4
K
40.00 · 45.5%
Co
8.00 · 9.1%
H
8.00 · 9.1%
O
32.00 · 36.4%
Energy & Stability
Energy above hull
0.0082
eV/atom
Formation energy
-1.4636
eV/atom
Corrected total energy
-414.4580
eV
Raw total energy
-376.9927
eV
Electronic Structure
Indirect band gap
1.0987
eV
Direct band gap
1.0987
eV
DOS at Fermi level
-0.1566
Total magnetisation
24.0102
μB
Additional Information
Prototype ID
ABC4D5_3_spg62
Decomposition
K4CoO3 KHO
Computed at
2024-11-15 18:50:46.403292
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: agm006769332).
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 agm006769332
data_agm006769332
_cell_length_a 11.08939
_cell_length_b 11.19244
_cell_length_c 13.56336
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1683.44870
_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 0.00410 0.09237 0.21949 1.00000
K2 K 0.00410 0.40763 0.21949 1.00000
K3 K 0.07158 0.57100 0.40714 1.00000
K4 K 0.07158 0.92900 0.40714 1.00000
K5 K 0.08522 0.25000 0.44528 1.00000
K6 K 0.10470 0.75000 0.97987 1.00000
K7 K 0.14350 0.06347 0.98782 1.00000
K8 K 0.14350 0.43653 0.98782 1.00000
K9 K 0.22047 0.07652 0.69339 1.00000
K10 K 0.22047 0.42348 0.69339 1.00000
K11 K 0.27953 0.57652 0.19339 1.00000
K12 K 0.27953 0.92348 0.19339 1.00000
K13 K 0.35650 0.56347 0.48782 1.00000
K14 K 0.35650 0.93653 0.48782 1.00000
K15 K 0.39530 0.25000 0.47987 1.00000
K16 K 0.41478 0.75000 0.94528 1.00000
K17 K 0.42842 0.07100 0.90714 1.00000
K18 K 0.42842 0.42900 0.90714 1.00000
K19 K 0.49590 0.59237 0.71949 1.00000
K20 K 0.49590 0.90763 0.71949 1.00000
K21 K 0.50410 0.09237 0.28051 1.00000
K22 K 0.50410 0.40763 0.28051 1.00000
K23 K 0.57158 0.57100 0.09286 1.00000
K24 K 0.57158 0.92900 0.09286 1.00000
K25 K 0.58522 0.25000 0.05472 1.00000
K26 K 0.60470 0.75000 0.52013 1.00000
K27 K 0.64350 0.06347 0.51218 1.00000
K28 K 0.64350 0.43653 0.51218 1.00000
K29 K 0.72047 0.07652 0.80661 1.00000
K30 K 0.72047 0.42348 0.80661 1.00000
K31 K 0.77953 0.57652 0.30661 1.00000
K32 K 0.77953 0.92348 0.30661 1.00000
K33 K 0.85650 0.56347 0.01218 1.00000
K34 K 0.85650 0.93653 0.01218 1.00000
K35 K 0.89530 0.25000 0.02013 1.00000
K36 K 0.91478 0.75000 0.55472 1.00000
K37 K 0.92842 0.42900 0.59286 1.00000
K38 K 0.92842 0.07100 0.59286 1.00000
K39 K 0.99590 0.59237 0.78051 1.00000
K40 K 0.99590 0.90763 0.78051 1.00000
Co1 Co 0.01211 0.75000 0.20310 1.00000
Co2 Co 0.20231 0.75000 0.61335 1.00000
Co3 Co 0.29769 0.25000 0.11335 1.00000
Co4 Co 0.48789 0.25000 0.70310 1.00000
Co5 Co 0.51211 0.75000 0.29690 1.00000
Co6 Co 0.70231 0.75000 0.88665 1.00000
Co7 Co 0.79769 0.25000 0.38665 1.00000
Co8 Co 0.98789 0.25000 0.79690 1.00000
H1 H 0.25164 0.13973 0.30170 1.00000
H2 H 0.25164 0.36027 0.30170 1.00000
H3 H 0.24836 0.63973 0.80170 1.00000
H4 H 0.24836 0.86027 0.80170 1.00000
H5 H 0.75164 0.13973 0.19830 1.00000
H6 H 0.75164 0.36027 0.19830 1.00000
H7 H 0.74836 0.63973 0.69830 1.00000
H8 H 0.74836 0.86027 0.69830 1.00000
O1 O 0.05180 0.25000 0.67185 1.00000
O2 O 0.05269 0.88939 0.12858 1.00000
O3 O 0.05269 0.61061 0.12858 1.00000
O4 O 0.10466 0.89074 0.59879 1.00000
O5 O 0.10466 0.60926 0.59879 1.00000
O6 O 0.13196 0.25000 0.11692 1.00000
O7 O 0.24920 0.58523 0.85824 1.00000
O8 O 0.24920 0.91477 0.85824 1.00000
O9 O 0.25080 0.08523 0.35824 1.00000
O10 O 0.25080 0.41477 0.35824 1.00000
O11 O 0.36804 0.75000 0.61692 1.00000
O12 O 0.39534 0.10926 0.09879 1.00000
O13 O 0.39534 0.39074 0.09879 1.00000
O14 O 0.44731 0.11061 0.62858 1.00000
O15 O 0.44731 0.38939 0.62858 1.00000
O16 O 0.44820 0.75000 0.17185 1.00000
O17 O 0.55180 0.25000 0.82815 1.00000
O18 O 0.55269 0.61061 0.37142 1.00000
O19 O 0.55269 0.88939 0.37142 1.00000
O20 O 0.60466 0.60926 0.90121 1.00000
O21 O 0.60466 0.89074 0.90121 1.00000
O22 O 0.63196 0.25000 0.38308 1.00000
O23 O 0.74920 0.58523 0.64176 1.00000
O24 O 0.74920 0.91477 0.64176 1.00000
O25 O 0.75080 0.08523 0.14176 1.00000
O26 O 0.75080 0.41477 0.14176 1.00000
O27 O 0.86804 0.75000 0.88308 1.00000
O28 O 0.89534 0.39074 0.40121 1.00000
O29 O 0.89534 0.10926 0.40121 1.00000
O30 O 0.94731 0.38939 0.87142 1.00000
O31 O 0.94731 0.11061 0.87142 1.00000
O32 O 0.94820 0.75000 0.32815 1.00000
