VSClO4
Alexandria ALEXAlex-ID: agm065490937 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD4_69_spg12
VCl4 VClO VS4 V2(SO4)3
2024-12-05 23:43:52
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065490937).
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 agm065490937
data_agm065490937
_cell_length_a 5.20968
_cell_length_b 5.30281
_cell_length_c 8.33504
_cell_angle_alpha 101.92756
_cell_angle_beta 105.81301
_cell_angle_gamma 106.12552
_cell_volume 202.65838
_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 0.16256 0.02857 0.23150 1.00000
V2 V 0.83744 0.97143 0.76850 1.00000
S1 S 0.62225 0.67916 0.33756 1.00000
S2 S 0.37775 0.32084 0.66244 1.00000
Cl1 Cl 0.14583 0.79065 0.95089 1.00000
Cl2 Cl 0.85417 0.20935 0.04911 1.00000
O1 O 0.18702 0.24531 0.47783 1.00000
O2 O 0.81298 0.75469 0.52217 1.00000
O3 O 0.20898 0.23112 0.77171 1.00000
O4 O 0.59944 0.19494 0.66984 1.00000
O5 O 0.48893 0.37438 0.26451 1.00000
O6 O 0.51107 0.62562 0.73549 1.00000
O7 O 0.40056 0.80506 0.33016 1.00000
O8 O 0.79102 0.76888 0.22829 1.00000
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