Na5Zr2F13
Alexandria ALEXAlex-ID: agm005234496 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B5C13_6_spg12
Na5Zr2F13
2023-05-08 01:18:02.955725
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234496).
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 agm005234496
data_agm005234496
_cell_length_a 6.61676
_cell_length_b 6.61676
_cell_length_c 9.21326
_cell_angle_alpha 86.86279
_cell_angle_beta 86.86279
_cell_angle_gamma 51.54732
_cell_volume 315.30489
_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
Na1 Na 0.80752 0.80752 0.89019 1.00000
Na2 Na 0.66409 0.66409 0.42673 1.00000
Na3 Na 0.00000 0.00000 0.50000 1.00000
Na4 Na 0.33591 0.33591 0.57327 1.00000
Na5 Na 0.19248 0.19248 0.10981 1.00000
Zr1 Zr 0.08201 0.08201 0.78021 1.00000
Zr2 Zr 0.91799 0.91799 0.21979 1.00000
F1 F 0.64146 0.06374 0.39407 1.00000
F2 F 0.27147 0.83693 0.26869 1.00000
F3 F 0.00000 0.00000 0.00000 1.00000
F4 F 0.05330 0.59523 0.11268 1.00000
F5 F 0.40477 0.94670 0.88732 1.00000
F6 F 0.94670 0.40477 0.88732 1.00000
F7 F 0.59523 0.05330 0.11268 1.00000
F8 F 0.06374 0.64146 0.39407 1.00000
F9 F 0.72853 0.16307 0.73131 1.00000
F10 F 0.93626 0.35854 0.60593 1.00000
F11 F 0.35854 0.93626 0.60593 1.00000
F12 F 0.83693 0.27147 0.26869 1.00000
F13 F 0.16307 0.72853 0.73131 1.00000
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