KCoAsH2O5
Alexandria ALEXAlex-ID: agm006335804 · Space group: Pmn2_1 (#31)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2E5_6_spg4
KCoAsO4 H2O
2024-02-24 00:50:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006335804).
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
@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
Loading 3D structure…
# CIF generated by HEAS from Alexandria entry agm006335804
data_agm006335804
_cell_length_a 4.95567
_cell_length_b 5.76530
_cell_length_c 8.61512
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 246.14226
_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 0.62633 0.50000 0.53898 1.00000
K2 K 0.12633 0.00000 0.46102 1.00000
Co1 Co 0.50657 0.50000 0.98156 1.00000
Co2 Co 0.00657 0.00000 0.01844 1.00000
As1 As 0.07363 0.50000 0.21213 1.00000
As2 As 0.57363 0.00000 0.78787 1.00000
H1 H 0.09286 0.36315 0.81262 1.00000
H2 H 0.59286 0.13685 0.18738 1.00000
H3 H 0.09286 0.63685 0.81262 1.00000
H4 H 0.59286 0.86315 0.18738 1.00000
O1 O 0.21076 0.50000 0.79757 1.00000
O2 O 0.71076 0.00000 0.20243 1.00000
O3 O 0.23164 0.00000 0.81480 1.00000
O4 O 0.73164 0.50000 0.18520 1.00000
O5 O 0.63561 0.00000 0.59356 1.00000
O6 O 0.13561 0.50000 0.40644 1.00000
O7 O 0.73201 0.76597 0.88152 1.00000
O8 O 0.23201 0.73403 0.11848 1.00000
O9 O 0.73201 0.23403 0.88152 1.00000
O10 O 0.23201 0.26597 0.11848 1.00000
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