BaVF5
Alexandria ALEXAlex-ID: agm005745404 · Space group: C2/c (#15)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC5_421_spg15
BaVF5
2023-07-14 06:18:43.600845
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005745404).
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 agm005745404
data_agm005745404
_cell_length_a 6.08540
_cell_length_b 6.08540
_cell_length_c 8.44020
_cell_angle_alpha 95.83368
_cell_angle_beta 113.14769
_cell_angle_gamma 108.28906
_cell_volume 263.66042
_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 0.70081 0.45081 0.25000 1.00000
Ba2 Ba 0.29919 0.54919 0.75000 1.00000
V1 V 0.00000 0.00000 0.00000 1.00000
V2 V 0.50000 0.00000 0.50000 1.00000
F1 F 0.87476 0.19355 0.10797 1.00000
F2 F 0.18571 0.73974 0.47261 1.00000
F3 F 0.41442 0.23321 0.60797 1.00000
F4 F 0.31044 0.06044 0.25000 1.00000
F5 F 0.76713 0.71310 0.02739 1.00000
F6 F 0.23287 0.28690 0.97261 1.00000
F7 F 0.68956 0.93956 0.75000 1.00000
F8 F 0.58558 0.76679 0.39203 1.00000
F9 F 0.81429 0.26026 0.52740 1.00000
F10 F 0.12524 0.80645 0.89203 1.00000
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