CaVO2
Alexandria ALEXAlex-ID: agm005228243 · Space group: I4/m (#87)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2_1629_spg87
CaV2O4 V CaO
2023-05-07 08:31:41.953567
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228243).
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 agm005228243
data_agm005228243
_cell_length_a 8.40738
_cell_length_b 8.40738
_cell_length_c 8.40738
_cell_angle_alpha 91.95065
_cell_angle_beta 91.95065
_cell_angle_gamma 158.73650
_cell_volume 211.81567
_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 0.66563 0.37824 0.04387 1.00000
Ca2 Ca 0.33437 0.62176 0.95613 1.00000
Ca3 Ca 0.37824 0.33437 0.71261 1.00000
Ca4 Ca 0.62176 0.66563 0.28739 1.00000
V1 V 0.96325 0.35250 0.31574 1.00000
V2 V 0.35250 0.03675 0.38925 1.00000
V3 V 0.64750 0.96325 0.61075 1.00000
V4 V 0.03675 0.64750 0.68426 1.00000
O1 O 0.65964 0.14036 0.80000 1.00000
O2 O 0.14036 0.34036 0.48072 1.00000
O3 O 0.85964 0.65964 0.51928 1.00000
O4 O 0.34036 0.85964 0.20000 1.00000
O5 O 0.96694 0.18047 0.14741 1.00000
O6 O 0.18047 0.03306 0.21352 1.00000
O7 O 0.03306 0.81953 0.85259 1.00000
O8 O 0.81953 0.96694 0.78648 1.00000
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