ThVO5
Alexandria ALEXAlex-ID: agm005741585 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_258_spg15
ThV2O7 O2 ThO2
2023-07-14 21:12:03.436649
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005741585).
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 agm005741585
data_agm005741585
_cell_length_a 6.17981
_cell_length_b 6.17982
_cell_length_c 8.50439
_cell_angle_alpha 109.34269
_cell_angle_beta 109.35051
_cell_angle_gamma 92.42453
_cell_volume 284.89091
_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
Th1 Th 0.50000 0.00000 0.00000 1.00000
Th2 Th 0.50000 0.00000 0.50000 1.00000
V1 V 0.86542 0.63462 0.25005 1.00000
V2 V 0.13458 0.36538 0.74996 1.00000
O1 O 0.76133 0.76570 0.09324 1.00000
O2 O 0.16541 0.71684 0.35431 1.00000
O3 O 0.44639 0.05353 0.24997 1.00000
O4 O 0.73440 0.73876 0.40687 1.00000
O5 O 0.26560 0.26124 0.59313 1.00000
O6 O 0.78307 0.33466 0.14575 1.00000
O7 O 0.21693 0.66534 0.85425 1.00000
O8 O 0.55361 0.94647 0.75003 1.00000
O9 O 0.83459 0.28316 0.64569 1.00000
O10 O 0.23867 0.23430 0.90676 1.00000
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