Ba2CoAs2(H2O5)2
Alexandria ALEXAlex-ID: agm006306972 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2D4E10_133_spg2
BaAsHO4 Ba5As3HO13 BaCo2(AsO4)2 H2O
2024-05-27 16:23:50.514183
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006306972).
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 agm006306972
data_agm006306972
_cell_length_a 7.35169
_cell_length_b 6.79991
_cell_length_c 8.05631
_cell_angle_alpha 126.11989
_cell_angle_beta 84.63076
_cell_angle_gamma 93.70049
_cell_volume 323.87942
_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
Ba1 Ba 0.24024 0.46614 0.64916 1.00000
Ba2 Ba 0.75976 0.53386 0.35084 1.00000
Co1 Co 0.50000 0.00000 0.00000 1.00000
As1 As 0.83797 0.78091 0.99641 1.00000
As2 As 0.16203 0.21909 0.00359 1.00000
H1 H 0.22618 0.65173 0.37073 1.00000
H2 H 0.77382 0.34827 0.62927 1.00000
H3 H 0.83696 0.10234 0.41008 1.00000
H4 H 0.16304 0.89766 0.58992 1.00000
O1 O 0.39208 0.39464 0.15000 1.00000
O2 O 0.60792 0.60536 0.85000 1.00000
O3 O 0.76524 0.06119 0.05635 1.00000
O4 O 0.23476 0.93881 0.94365 1.00000
O5 O 0.12931 0.71954 0.48354 1.00000
O6 O 0.87069 0.28046 0.51646 1.00000
O7 O 0.57915 0.69376 0.72177 1.00000
O8 O 0.42085 0.30624 0.27823 1.00000
O9 O 0.21070 0.18331 0.77200 1.00000
O10 O 0.78930 0.81669 0.22800 1.00000
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