K2CoP4(HO2)8
Alexandria ALEXAlex-ID: agm005268943 · Space group: Pnma (#62)
Basic Information
Formula
K2CoP4(HO2)8
Alex-ID
agm005268943
Elements
5
Sites
124
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
1,500.54
ų
Cell a
9.7678
Å
Cell b
11.1819
Å
Cell c
13.7383
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2CoP4(HO2)8
K
8.00 · 6.5%
Co
4.00 · 3.2%
P
16.00 · 12.9%
H
32.00 · 25.8%
O
64.00 · 51.6%
Energy & Stability
Energy above hull
0.0043
eV/atom
Formation energy
-2.1304
eV/atom
Corrected total energy
-809.0401
eV
Raw total energy
-756.5975
eV
Electronic Structure
Indirect band gap
3.2309
eV
Direct band gap
3.2309
eV
DOS at Fermi level
0.0000
Total magnetisation
12.0002
μB
Additional Information
Prototype ID
AB2C4D8E16_0_spg62
Decomposition
KP2H5O8 KCo2P2HO8
Computed at
2023-04-30 00:51:39.909034
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: agm005268943).
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 agm005268943
data_agm005268943
_cell_length_a 9.76777
_cell_length_b 11.18195
_cell_length_c 13.73832
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1500.53537
_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 0.06561 0.25000 0.59903 1.00000
K2 K 0.25250 0.25000 0.12297 1.00000
K3 K 0.24750 0.75000 0.62297 1.00000
K4 K 0.43439 0.75000 0.09903 1.00000
K5 K 0.56561 0.25000 0.90097 1.00000
K6 K 0.75250 0.25000 0.37703 1.00000
K7 K 0.74750 0.75000 0.87703 1.00000
K8 K 0.93439 0.75000 0.40097 1.00000
Co1 Co 0.16184 0.25000 0.85991 1.00000
Co2 Co 0.33816 0.75000 0.35991 1.00000
Co3 Co 0.66184 0.25000 0.64009 1.00000
Co4 Co 0.83816 0.75000 0.14009 1.00000
P1 P 0.05293 0.51743 0.77961 1.00000
P2 P 0.05293 0.98257 0.77961 1.00000
P3 P 0.24883 0.01567 0.44082 1.00000
P4 P 0.24883 0.48433 0.44082 1.00000
P5 P 0.25117 0.51567 0.94082 1.00000
P6 P 0.25117 0.98433 0.94082 1.00000
P7 P 0.44707 0.48257 0.27961 1.00000
P8 P 0.44707 0.01743 0.27961 1.00000
P9 P 0.55293 0.51743 0.72039 1.00000
P10 P 0.55293 0.98257 0.72039 1.00000
P11 P 0.74883 0.01567 0.05918 1.00000
P12 P 0.74883 0.48433 0.05918 1.00000
P13 P 0.75117 0.51567 0.55918 1.00000
P14 P 0.75117 0.98433 0.55918 1.00000
P15 P 0.94707 0.01743 0.22039 1.00000
P16 P 0.94707 0.48257 0.22039 1.00000
H1 H 0.04600 0.67892 0.02340 1.00000
H2 H 0.04600 0.82108 0.02340 1.00000
H3 H 0.04232 0.08069 0.39174 1.00000
H4 H 0.04232 0.41931 0.39174 1.00000
H5 H 0.10595 0.01655 0.10353 1.00000
H6 H 0.10595 0.48345 0.10353 1.00000
H7 H 0.13064 0.68177 0.23209 1.00000
H8 H 0.13064 0.81823 0.23209 1.00000
H9 H 0.36936 0.18177 0.73209 1.00000
H10 H 0.36936 0.31823 0.73209 1.00000
H11 H 0.39405 0.51655 0.60353 1.00000
H12 H 0.39405 0.98345 0.60353 1.00000
H13 H 0.45768 0.58069 0.89174 1.00000
H14 H 0.45768 0.91931 0.89174 1.00000
H15 H 0.45400 0.17892 0.52340 1.00000
H16 H 0.45400 0.32108 0.52340 1.00000
H17 H 0.54600 0.82108 0.47660 1.00000
H18 H 0.54600 0.67892 0.47660 1.00000
H19 H 0.54232 0.08069 0.10826 1.00000
H20 H 0.54232 0.41931 0.10826 1.00000
H21 H 0.60595 0.01655 0.39647 1.00000
H22 H 0.60595 0.48345 0.39647 1.00000
H23 H 0.63064 0.81823 0.26791 1.00000
H24 H 0.63064 0.68177 0.26791 1.00000
H25 H 0.86936 0.18177 0.76791 1.00000
H26 H 0.86936 0.31823 0.76791 1.00000
H27 H 0.89405 0.51655 0.89647 1.00000
H28 H 0.89405 0.98345 0.89647 1.00000
H29 H 0.95768 0.91931 0.60826 1.00000
H30 H 0.95768 0.58069 0.60826 1.00000
H31 H 0.95400 0.17892 0.97660 1.00000
H32 H 0.95400 0.32108 0.97660 1.00000
O1 O 0.01509 0.25000 0.97118 1.00000
O2 O 0.04773 0.11921 0.78005 1.00000
O3 O 0.04773 0.38079 0.78005 1.00000
O4 O 0.07284 0.06856 0.16221 1.00000
O5 O 0.07284 0.43144 0.16221 1.00000
O6 O 0.06306 0.57741 0.68165 1.00000
O7 O 0.06306 0.92259 0.68165 1.00000
O8 O 0.11393 0.09048 0.44854 1.00000
O9 O 0.11393 0.40952 0.44854 1.00000
O10 O 0.15616 0.55662 0.02185 1.00000
O11 O 0.15616 0.94338 0.02185 1.00000
O12 O 0.18890 0.56106 0.83715 1.00000
O13 O 0.18890 0.93894 0.83715 1.00000
O14 O 0.19432 0.75000 0.24010 1.00000
O15 O 0.22220 0.61815 0.43365 1.00000
O16 O 0.22220 0.88185 0.43365 1.00000
O17 O 0.27780 0.11815 0.93365 1.00000
O18 O 0.27780 0.38185 0.93365 1.00000
O19 O 0.30568 0.25000 0.74010 1.00000
O20 O 0.31110 0.06106 0.33715 1.00000
O21 O 0.31110 0.43894 0.33715 1.00000
O22 O 0.34384 0.05662 0.52185 1.00000
O23 O 0.34384 0.44338 0.52185 1.00000
O24 O 0.38607 0.59048 0.94854 1.00000
O25 O 0.38607 0.90952 0.94854 1.00000
O26 O 0.43694 0.42259 0.18165 1.00000
O27 O 0.43694 0.07741 0.18165 1.00000
O28 O 0.42716 0.56856 0.66221 1.00000
O29 O 0.42716 0.93144 0.66221 1.00000
O30 O 0.45227 0.61921 0.28005 1.00000
O31 O 0.45227 0.88079 0.28005 1.00000
O32 O 0.48491 0.75000 0.47118 1.00000
O33 O 0.51509 0.25000 0.52882 1.00000
O34 O 0.54773 0.11921 0.71995 1.00000
O35 O 0.54773 0.38079 0.71995 1.00000
O36 O 0.57284 0.06856 0.33779 1.00000
O37 O 0.57284 0.43144 0.33779 1.00000
O38 O 0.56306 0.57741 0.81835 1.00000
O39 O 0.56306 0.92259 0.81835 1.00000
O40 O 0.61393 0.09048 0.05146 1.00000
O41 O 0.61393 0.40952 0.05146 1.00000
O42 O 0.65616 0.55662 0.47815 1.00000
O43 O 0.65616 0.94338 0.47815 1.00000
O44 O 0.68890 0.56106 0.66285 1.00000
O45 O 0.68890 0.93894 0.66285 1.00000
O46 O 0.69432 0.75000 0.25990 1.00000
O47 O 0.72220 0.61815 0.06635 1.00000
O48 O 0.72220 0.88185 0.06635 1.00000
O49 O 0.77780 0.11815 0.56635 1.00000
O50 O 0.77780 0.38185 0.56635 1.00000
O51 O 0.80568 0.25000 0.75990 1.00000
O52 O 0.81110 0.06106 0.16285 1.00000
O53 O 0.81110 0.43894 0.16285 1.00000
O54 O 0.84384 0.05662 0.97815 1.00000
O55 O 0.84384 0.44338 0.97815 1.00000
O56 O 0.88607 0.59048 0.55146 1.00000
O57 O 0.88607 0.90952 0.55146 1.00000
O58 O 0.93694 0.07741 0.31835 1.00000
O59 O 0.93694 0.42259 0.31835 1.00000
O60 O 0.92716 0.56856 0.83779 1.00000
O61 O 0.92716 0.93144 0.83779 1.00000
O62 O 0.95227 0.61921 0.21995 1.00000
O63 O 0.95227 0.88079 0.21995 1.00000
O64 O 0.98491 0.75000 0.02882 1.00000
