BaVF7
Alexandria ALEXAlex-ID: agm024249972 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_39_spg14
BaVF7
2025-02-27 08:02:17
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024249972).
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 agm024249972
data_agm024249972
_cell_length_a 4.93917
_cell_length_b 9.84764
_cell_length_c 13.06205
_cell_angle_alpha 90.00000
_cell_angle_beta 105.47064
_cell_angle_gamma 90.00000
_cell_volume 612.30742
_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
Ba1 Ba 0.76035 0.67317 0.51422 1.00000
Ba2 Ba 0.23965 0.17317 0.98578 1.00000
Ba3 Ba 0.23965 0.32683 0.48578 1.00000
Ba4 Ba 0.76035 0.82683 0.01422 1.00000
V1 V 0.63061 0.48031 0.81155 1.00000
V2 V 0.36939 0.51969 0.18845 1.00000
V3 V 0.63061 0.01969 0.31155 1.00000
V4 V 0.36939 0.98031 0.68845 1.00000
F1 F 0.64590 0.39925 0.19794 1.00000
F2 F 0.85656 0.91150 0.41230 1.00000
F3 F 0.91302 0.35622 0.82842 1.00000
F4 F 0.08698 0.64378 0.17158 1.00000
F5 F 0.24537 0.43194 0.28980 1.00000
F6 F 0.51589 0.11307 0.41292 1.00000
F7 F 0.40413 0.37765 0.70686 1.00000
F8 F 0.75463 0.93194 0.21020 1.00000
F9 F 0.85656 0.58850 0.91230 1.00000
F10 F 0.08698 0.85622 0.67158 1.00000
F11 F 0.64590 0.10075 0.69794 1.00000
F12 F 0.35410 0.60075 0.80206 1.00000
F13 F 0.59587 0.87765 0.79314 1.00000
F14 F 0.75052 0.09051 0.99780 1.00000
F15 F 0.75463 0.56806 0.71020 1.00000
F16 F 0.24537 0.06806 0.78980 1.00000
F17 F 0.59587 0.62235 0.29314 1.00000
F18 F 0.35410 0.89925 0.30206 1.00000
F19 F 0.24948 0.59051 0.50220 1.00000
F20 F 0.14344 0.08850 0.58770 1.00000
F21 F 0.24948 0.90949 0.00220 1.00000
F22 F 0.40413 0.12235 0.20686 1.00000
F23 F 0.75052 0.40949 0.49780 1.00000
F24 F 0.48411 0.61307 0.08708 1.00000
F25 F 0.48411 0.88693 0.58708 1.00000
F26 F 0.51589 0.38693 0.91292 1.00000
F27 F 0.14344 0.41150 0.08770 1.00000
F28 F 0.91302 0.14378 0.32842 1.00000
