Nb2Cl4F
Alexandria ALEXAlex-ID: agm005999628 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C4_2729_spg43
Nb3Cl8 Nb3Cl7 Nb12Cl17F13
2023-09-20 08:41:04
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999628).
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 agm005999628
data_agm005999628
_cell_length_a 6.32406
_cell_length_b 6.30901
_cell_length_c 9.03818
_cell_angle_alpha 112.59511
_cell_angle_beta 112.63274
_cell_angle_gamma 80.96665
_cell_volume 307.27427
_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
Nb1 Nb 0.56092 0.94490 0.33029 1.00000
Nb2 Nb 0.56744 0.23404 0.66129 1.00000
Nb3 Nb 0.19621 0.31066 0.82996 1.00000
Nb4 Nb 0.48452 0.31891 0.16148 1.00000
F1 F 0.40008 0.91044 0.49123 1.00000
F2 F 0.16204 0.15009 0.99124 1.00000
Cl1 Cl 0.84331 0.52444 0.71517 1.00000
Cl2 Cl 0.57316 0.08556 0.88800 1.00000
Cl3 Cl 0.83775 0.14129 0.30417 1.00000
Cl4 Cl 0.33558 0.32210 0.38724 1.00000
Cl5 Cl 0.90626 0.96813 0.61253 1.00000
Cl6 Cl 0.21901 0.65754 0.11197 1.00000
Cl7 Cl 0.77467 0.59355 0.21331 1.00000
Cl8 Cl 0.38905 0.58838 0.80213 1.00000
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