KCu2As2HO8
Alexandria ALEXAlex-ID: agm006325671 · Space group: P2/c (#13)
Basic Information
Formula
KCu2As2HO8
Alex-ID
agm006325671
Elements
5
Sites
56
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
775.27
ų
Cell a
5.5680
Å
Cell b
8.4766
Å
Cell c
16.4303
Å
α angle
88.70
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
KCu2As2HO8
K
4.00 · 7.1%
Cu
8.00 · 14.3%
As
8.00 · 14.3%
H
4.00 · 7.1%
O
32.00 · 57.1%
Energy & Stability
Energy above hull
0.0245
eV/atom
Formation energy
-1.5018
eV/atom
Corrected total energy
-330.6056
eV
Raw total energy
-308.1323
eV
Electronic Structure
Indirect band gap
0.2649
eV
Direct band gap
0.2649
eV
DOS at Fermi level
0.9090
Total magnetisation
8.0835
μB
Additional Information
Prototype ID
ABC2D2E8_3_spg13
Decomposition
KAs2HO6 CuO
Computed at
2024-11-02 01:18:21.219693
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: agm006325671).
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 agm006325671
data_agm006325671
_cell_length_a 5.56796
_cell_length_b 8.47665
_cell_length_c 16.43028
_cell_angle_alpha 88.69827
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 775.27057
_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 0.93981 0.50000 0.75000 1.00000
K2 K 0.06019 0.50000 0.25000 1.00000
K3 K 0.10230 0.00000 0.25000 1.00000
K4 K 0.89770 0.00000 0.75000 1.00000
Cu1 Cu 0.24799 0.57145 0.49025 1.00000
Cu2 Cu 0.24799 0.42855 0.00975 1.00000
Cu3 Cu 0.75201 0.42855 0.50975 1.00000
Cu4 Cu 0.75201 0.57145 0.99025 1.00000
Cu5 Cu 0.24744 0.07006 0.00896 1.00000
Cu6 Cu 0.24744 0.92994 0.49104 1.00000
Cu7 Cu 0.75256 0.92994 0.99104 1.00000
Cu8 Cu 0.75256 0.07006 0.50896 1.00000
As1 As 0.36514 0.74507 0.10950 1.00000
As2 As 0.36514 0.25493 0.39050 1.00000
As3 As 0.63486 0.25493 0.89050 1.00000
As4 As 0.63486 0.74507 0.60950 1.00000
As5 As 0.20315 0.75446 0.89485 1.00000
As6 As 0.20315 0.24554 0.60515 1.00000
As7 As 0.79685 0.24554 0.10515 1.00000
As8 As 0.79685 0.75446 0.39485 1.00000
H1 H 0.42721 0.74825 0.74201 1.00000
H2 H 0.42721 0.25175 0.75799 1.00000
H3 H 0.57279 0.25175 0.25799 1.00000
H4 H 0.57279 0.74825 0.24201 1.00000
O1 O 0.40127 0.73986 0.21592 1.00000
O2 O 0.40127 0.26014 0.28408 1.00000
O3 O 0.59873 0.26014 0.78408 1.00000
O4 O 0.59873 0.73986 0.71592 1.00000
O5 O 0.18926 0.58173 0.09348 1.00000
O6 O 0.18926 0.41827 0.40652 1.00000
O7 O 0.81074 0.41827 0.90652 1.00000
O8 O 0.81074 0.58173 0.59348 1.00000
O9 O 0.19002 0.91013 0.09302 1.00000
O10 O 0.19002 0.08987 0.40698 1.00000
O11 O 0.80998 0.08987 0.90698 1.00000
O12 O 0.80998 0.91013 0.59302 1.00000
O13 O 0.64800 0.74700 0.06369 1.00000
O14 O 0.64800 0.25300 0.43631 1.00000
O15 O 0.35200 0.25300 0.93631 1.00000
O16 O 0.35200 0.74700 0.56369 1.00000
O17 O 0.19960 0.75796 0.79101 1.00000
O18 O 0.19960 0.24204 0.70899 1.00000
O19 O 0.80040 0.24204 0.20899 1.00000
O20 O 0.80040 0.75796 0.29101 1.00000
O21 O 0.90142 0.75382 0.92855 1.00000
O22 O 0.90142 0.24618 0.57145 1.00000
O23 O 0.09858 0.24618 0.07145 1.00000
O24 O 0.09858 0.75382 0.42855 1.00000
O25 O 0.34874 0.58522 0.92871 1.00000
O26 O 0.34874 0.41478 0.57129 1.00000
O27 O 0.65126 0.41478 0.07129 1.00000
O28 O 0.65126 0.58522 0.42871 1.00000
O29 O 0.34980 0.92073 0.92809 1.00000
O30 O 0.34980 0.07927 0.57191 1.00000
O31 O 0.65020 0.07927 0.07191 1.00000
O32 O 0.65020 0.92073 0.42809 1.00000
