K2CoP4H10O17
Alexandria ALEXAlex-ID: agm005287977 · Space group: P2_1/c (#14)
Basic Information
Formula
K2CoP4H10O17
Alex-ID
agm005287977
Elements
5
Sites
136
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
1,599.68
ų
Cell a
16.4136
Å
Cell b
7.5027
Å
Cell c
12.9926
Å
α angle
88.88
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
K2CoP4H10O17
K
8.00 · 5.9%
Co
4.00 · 2.9%
P
16.00 · 11.8%
H
40.00 · 29.4%
O
68.00 · 50.0%
Energy & Stability
Energy above hull
0.0518
eV/atom
Formation energy
-2.0166
eV/atom
Corrected total energy
-864.8718
eV
Raw total energy
-809.6200
eV
Electronic Structure
Indirect band gap
2.5501
eV
Direct band gap
2.5503
eV
DOS at Fermi level
0.0000
Total magnetisation
7.7016
μB
Additional Information
Prototype ID
AB2C4D10E17_0_spg14
Decomposition
KP2H5O8 KCo2P2HO8 H2O
Computed at
2023-05-27 13:10:25.649882
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: agm005287977).
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 agm005287977
data_agm005287977
_cell_length_a 16.41360
_cell_length_b 7.50269
_cell_length_c 12.99257
_cell_angle_alpha 88.87848
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1599.67843
_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 0.22487 0.96894 0.92918 1.00000
K2 K 0.27513 0.46894 0.92918 1.00000
K3 K 0.65757 0.77235 0.60647 1.00000
K4 K 0.84243 0.27235 0.60647 1.00000
K5 K 0.15757 0.72765 0.39353 1.00000
K6 K 0.34243 0.22765 0.39353 1.00000
K7 K 0.72487 0.53106 0.07082 1.00000
K8 K 0.77513 0.03106 0.07082 1.00000
Co1 Co 0.50000 0.50000 0.00000 1.00000
Co2 Co 0.00000 0.00000 0.00000 1.00000
Co3 Co 0.50000 0.50000 0.50000 1.00000
Co4 Co 0.00000 0.00000 0.50000 1.00000
P1 P 0.88039 0.73480 0.86854 1.00000
P2 P 0.05581 0.64804 0.86468 1.00000
P3 P 0.61961 0.23480 0.86854 1.00000
P4 P 0.44419 0.14804 0.86468 1.00000
P5 P 0.87949 0.74261 0.63935 1.00000
P6 P 0.05348 0.64967 0.63686 1.00000
P7 P 0.62051 0.24261 0.63935 1.00000
P8 P 0.44652 0.14967 0.63686 1.00000
P9 P 0.55348 0.85033 0.36314 1.00000
P10 P 0.37949 0.75739 0.36065 1.00000
P11 P 0.94652 0.35033 0.36314 1.00000
P12 P 0.12051 0.25739 0.36065 1.00000
P13 P 0.55581 0.85196 0.13532 1.00000
P14 P 0.38039 0.76520 0.13146 1.00000
P15 P 0.94419 0.35196 0.13532 1.00000
P16 P 0.11961 0.26520 0.13146 1.00000
H1 H 0.46727 0.77148 0.87120 1.00000
H2 H 0.03273 0.27148 0.87120 1.00000
H3 H 0.55824 0.70292 0.85233 1.00000
H4 H 0.94176 0.20292 0.85233 1.00000
H5 H 0.66874 0.89232 0.84248 1.00000
H6 H 0.70512 0.69978 0.83845 1.00000
H7 H 0.83126 0.39232 0.84248 1.00000
H8 H 0.79488 0.19978 0.83845 1.00000
H9 H 0.33468 0.81882 0.78606 1.00000
H10 H 0.16532 0.31882 0.78606 1.00000
H11 H 0.27918 0.70141 0.71444 1.00000
H12 H 0.22082 0.20141 0.71444 1.00000
H13 H 0.48190 0.62292 0.70398 1.00000
H14 H 0.01810 0.12292 0.70398 1.00000
H15 H 0.45182 0.77598 0.62690 1.00000
H16 H 0.04818 0.27598 0.62690 1.00000
H17 H 0.22128 0.52614 0.59433 1.00000
H18 H 0.27872 0.02614 0.59433 1.00000
H19 H 0.30681 0.58808 0.55011 1.00000
H20 H 0.19319 0.08808 0.55011 1.00000
H21 H 0.80681 0.91192 0.44989 1.00000
H22 H 0.69319 0.41192 0.44989 1.00000
H23 H 0.72128 0.97386 0.40567 1.00000
H24 H 0.77872 0.47386 0.40567 1.00000
H25 H 0.95182 0.72402 0.37310 1.00000
H26 H 0.54818 0.22402 0.37310 1.00000
H27 H 0.98190 0.87708 0.29602 1.00000
H28 H 0.51810 0.37708 0.29602 1.00000
H29 H 0.77918 0.79859 0.28556 1.00000
H30 H 0.72082 0.29859 0.28556 1.00000
H31 H 0.83468 0.68118 0.21394 1.00000
H32 H 0.66532 0.18118 0.21394 1.00000
H33 H 0.20512 0.80022 0.16155 1.00000
H34 H 0.16874 0.60768 0.15752 1.00000
H35 H 0.29488 0.30022 0.16155 1.00000
H36 H 0.33126 0.10768 0.15752 1.00000
H37 H 0.05824 0.79708 0.14767 1.00000
H38 H 0.44176 0.29708 0.14767 1.00000
H39 H 0.96727 0.72852 0.12880 1.00000
H40 H 0.53273 0.22852 0.12880 1.00000
O1 O 0.89170 0.88173 0.94434 1.00000
O2 O 0.60830 0.38173 0.94434 1.00000
O3 O 0.07583 0.79823 0.93548 1.00000
O4 O 0.42417 0.29823 0.93548 1.00000
O5 O 0.40150 0.97253 0.87651 1.00000
O6 O 0.80669 0.61719 0.88030 1.00000
O7 O 0.09850 0.47253 0.87651 1.00000
O8 O 0.69331 0.11719 0.88030 1.00000
O9 O 0.95880 0.60337 0.86899 1.00000
O10 O 0.50031 0.66208 0.86189 1.00000
O11 O 0.54120 0.10337 0.86899 1.00000
O12 O 0.99969 0.16208 0.86189 1.00000
O13 O 0.65602 0.76979 0.82043 1.00000
O14 O 0.84398 0.26979 0.82043 1.00000
O15 O 0.28791 0.73753 0.78698 1.00000
O16 O 0.21209 0.23753 0.78698 1.00000
O17 O 0.88500 0.82719 0.75432 1.00000
O18 O 0.06790 0.73222 0.74962 1.00000
O19 O 0.61500 0.32719 0.75432 1.00000
O20 O 0.43210 0.23222 0.74962 1.00000
O21 O 0.95641 0.60516 0.63827 1.00000
O22 O 0.40253 0.97690 0.62417 1.00000
O23 O 0.80508 0.63238 0.62774 1.00000
O24 O 0.48604 0.66598 0.63226 1.00000
O25 O 0.54359 0.10516 0.63827 1.00000
O26 O 0.09747 0.47690 0.62417 1.00000
O27 O 0.69492 0.13238 0.62774 1.00000
O28 O 0.01396 0.16598 0.63226 1.00000
O29 O 0.25907 0.62711 0.58905 1.00000
O30 O 0.89507 0.89801 0.56568 1.00000
O31 O 0.24093 0.12711 0.58905 1.00000
O32 O 0.60493 0.39801 0.56568 1.00000
O33 O 0.07024 0.80064 0.56190 1.00000
O34 O 0.42976 0.30064 0.56190 1.00000
O35 O 0.57024 0.69936 0.43810 1.00000
O36 O 0.92976 0.19936 0.43810 1.00000
O37 O 0.39507 0.60199 0.43432 1.00000
O38 O 0.75907 0.87289 0.41095 1.00000
O39 O 0.10493 0.10199 0.43432 1.00000
O40 O 0.74093 0.37289 0.41095 1.00000
O41 O 0.98604 0.83402 0.36774 1.00000
O42 O 0.30508 0.86762 0.37226 1.00000
O43 O 0.90253 0.52310 0.37583 1.00000
O44 O 0.45641 0.89484 0.36173 1.00000
O45 O 0.51396 0.33402 0.36774 1.00000
O46 O 0.19492 0.36762 0.37226 1.00000
O47 O 0.59747 0.02310 0.37583 1.00000
O48 O 0.04359 0.39484 0.36173 1.00000
O49 O 0.56790 0.76778 0.25038 1.00000
O50 O 0.38500 0.67281 0.24568 1.00000
O51 O 0.93210 0.26778 0.25038 1.00000
O52 O 0.11500 0.17281 0.24568 1.00000
O53 O 0.78791 0.76247 0.21302 1.00000
O54 O 0.71209 0.26247 0.21302 1.00000
O55 O 0.15602 0.73021 0.17957 1.00000
O56 O 0.34398 0.23021 0.17957 1.00000
O57 O 0.00031 0.83792 0.13811 1.00000
O58 O 0.45880 0.89663 0.13101 1.00000
O59 O 0.49969 0.33792 0.13811 1.00000
O60 O 0.04120 0.39663 0.13101 1.00000
O61 O 0.30669 0.88281 0.11970 1.00000
O62 O 0.90150 0.52747 0.12349 1.00000
O63 O 0.19331 0.38281 0.11970 1.00000
O64 O 0.59850 0.02747 0.12349 1.00000
O65 O 0.57583 0.70177 0.06452 1.00000
O66 O 0.92417 0.20177 0.06452 1.00000
O67 O 0.39170 0.61827 0.05566 1.00000
O68 O 0.10830 0.11827 0.05566 1.00000
