CaV3O9
Alexandria ALEXAlex-ID: agm006013554 · Space group: C222_1 (#20)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB3C9_48_spg20
CaV2O6 CaO10 V2O5
2023-08-10 06:08:16.939261
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006013554).
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 agm006013554
data_agm006013554
_cell_length_a 7.56990
_cell_length_b 7.56991
_cell_length_c 7.87690
_cell_angle_alpha 89.99999
_cell_angle_beta 89.99999
_cell_angle_gamma 107.05196
_cell_volume 431.53082
_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
Ca1 Ca 0.60631 0.60631 0.00000 1.00000
Ca2 Ca 0.39369 0.39369 0.50000 1.00000
V1 V 0.15708 0.79135 0.03033 1.00000
V2 V 0.84292 0.20865 0.53033 1.00000
V3 V 0.79135 0.15708 0.96967 1.00000
V4 V 0.20865 0.84292 0.46967 1.00000
V5 V 0.24769 0.24769 1.00000 1.00000
V6 V 0.75231 0.75231 0.50000 1.00000
O1 O 0.23951 0.01595 0.93508 1.00000
O2 O 0.76049 0.98405 0.43508 1.00000
O3 O 0.01595 0.23951 0.06492 1.00000
O4 O 0.98405 0.76049 0.56492 1.00000
O5 O 0.33546 0.37850 0.82857 1.00000
O6 O 0.66454 0.62150 0.32857 1.00000
O7 O 0.37850 0.33546 0.17143 1.00000
O8 O 0.62150 0.66454 0.67143 1.00000
O9 O 0.32980 0.69056 0.50282 1.00000
O10 O 0.67020 0.30944 0.00282 1.00000
O11 O 0.69056 0.32980 0.49718 1.00000
O12 O 0.30944 0.67020 0.99718 1.00000
O13 O 0.32160 0.06039 0.53103 1.00000
O14 O 0.67840 0.93961 0.03103 1.00000
O15 O 0.06039 0.32160 0.46897 1.00000
O16 O 0.93961 0.67840 0.96897 1.00000
O17 O 0.15354 0.84646 0.25000 1.00000
O18 O 0.84646 0.15354 0.75000 1.00000
