VAs(HO3)2
Alexandria ALEXAlex-ID: agm007482848 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_2247_spg1
VAsO5 H2O
2024-02-09 08:45:00
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007482848).
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
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# CIF generated by HEAS from Alexandria entry agm007482848
data_agm007482848
_cell_length_a 5.93512
_cell_length_b 3.88226
_cell_length_c 5.28351
_cell_angle_alpha 98.75857
_cell_angle_beta 95.84568
_cell_angle_gamma 119.55486
_cell_volume 102.42476
_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
V1 V 0.00000 0.50000 0.50000 1.00000
As1 As 0.50000 0.00000 0.00000 1.00000
H1 H 0.09978 0.85553 0.15012 1.00000
H2 H 0.90022 0.14447 0.84988 1.00000
O1 O 0.71007 0.57288 0.32220 1.00000
O2 O 0.18727 0.05170 0.77433 1.00000
O3 O 0.78550 0.23353 0.77095 1.00000
O4 O 0.81273 0.94830 0.22567 1.00000
O5 O 0.21450 0.76647 0.22905 1.00000
O6 O 0.28993 0.42712 0.67780 1.00000
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