PmV2O6
Alexandria ALEXAlex-ID: agm097974873 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_3395_spg123
VO2 PmVO4
2025-04-07 04:48:27
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097974873).
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 agm097974873
data_agm097974873
_cell_length_a 3.82786
_cell_length_b 3.82968
_cell_length_c 7.82627
_cell_angle_alpha 89.06760
_cell_angle_beta 90.94591
_cell_angle_gamma 90.66867
_cell_volume 114.69095
_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
Pm1 Pm 0.59713 0.62644 0.11283 1.00000
V1 V 0.06494 0.15659 0.83221 1.00000
V2 V 0.11692 0.10635 0.37077 1.00000
O1 O 0.13236 0.08903 0.06412 1.00000
O2 O 0.12283 0.09934 0.58936 1.00000
O3 O 0.11239 0.60474 0.29898 1.00000
O4 O 0.11674 0.60270 0.84142 1.00000
O5 O 0.61815 0.11099 0.29888 1.00000
O6 O 0.61855 0.10380 0.84144 1.00000
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