NbV2HgO8
Alexandria ALEXAlex-ID: agm004875221 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_930_spg12
VHgO3 NbVO5
2023-01-07 04:39:33.232927
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875221).
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 agm004875221
data_agm004875221
_cell_length_a 5.48875
_cell_length_b 5.48875
_cell_length_c 8.13775
_cell_angle_alpha 99.27614
_cell_angle_beta 99.27614
_cell_angle_gamma 63.66661
_cell_volume 215.72873
_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
Nb1 Nb 0.00000 0.00000 0.00000 1.00000
V1 V 0.68149 0.68149 0.20964 1.00000
V2 V 0.31851 0.31851 0.79036 1.00000
Hg1 Hg 0.00000 0.00000 0.50000 1.00000
O1 O 0.67950 0.17213 0.82910 1.00000
O2 O 0.81035 0.81035 0.07822 1.00000
O3 O 0.77758 0.77758 0.41608 1.00000
O4 O 0.22242 0.22242 0.58392 1.00000
O5 O 0.18965 0.18965 0.92178 1.00000
O6 O 0.17213 0.67950 0.82910 1.00000
O7 O 0.82787 0.32050 0.17090 1.00000
O8 O 0.32050 0.82787 0.17090 1.00000
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