BaNbF7
Alexandria ALEXAlex-ID: agm024142501 · Space group: P2_1/m (#11)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC7_12_spg11
BaNbF7
2024-09-13 15:04:30.398640
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024142501).
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 agm024142501
data_agm024142501
_cell_length_a 7.60570
_cell_length_b 5.12458
_cell_length_c 7.12344
_cell_angle_alpha 85.70548
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 276.86404
_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 0.25000 0.02969 0.68618 1.00000
Ba2 Ba 0.75000 0.97031 0.31382 1.00000
Nb1 Nb 0.25000 0.46065 0.21914 1.00000
Nb2 Nb 0.75000 0.53935 0.78086 1.00000
F1 F 0.25000 0.64031 0.96167 1.00000
F2 F 0.53513 0.33286 0.78155 1.00000
F3 F 0.75000 0.35969 0.03833 1.00000
F4 F 0.03513 0.66714 0.21845 1.00000
F5 F 0.25000 0.17418 0.05199 1.00000
F6 F 0.08007 0.19686 0.35231 1.00000
F7 F 0.41993 0.19686 0.35231 1.00000
F8 F 0.58007 0.80314 0.64769 1.00000
F9 F 0.96487 0.33286 0.78155 1.00000
F10 F 0.75000 0.82582 0.94801 1.00000
F11 F 0.46487 0.66714 0.21845 1.00000
F12 F 0.75000 0.42717 0.51304 1.00000
F13 F 0.91993 0.80314 0.64769 1.00000
F14 F 0.25000 0.57283 0.48696 1.00000
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