Na8H4F3
Alexandria ALEXAlex-ID: agm005698960 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A3B4C8_5_spg12
NaH Na NaF
2023-06-29 18:01:36.904451
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698960).
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 agm005698960
data_agm005698960
_cell_length_a 6.80576
_cell_length_b 6.80580
_cell_length_c 6.80580
_cell_angle_alpha 89.94429
_cell_angle_beta 120.04306
_cell_angle_gamma 120.04305
_cell_volume 222.72308
_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 0.49370 0.24863 0.24863 1.00000
Na2 Na 1.00000 0.75351 0.24649 1.00000
Na3 Na 0.00449 0.24833 0.24833 1.00000
Na4 Na 0.50000 0.74858 0.25142 1.00000
Na5 Na 0.50000 0.25142 0.74858 1.00000
Na6 Na 0.99551 0.75167 0.75167 1.00000
Na7 Na 0.00000 0.24649 0.75351 1.00000
Na8 Na 0.50630 0.75137 0.75137 1.00000
H1 H 0.50000 0.00000 0.00000 1.00000
H2 H 0.00000 0.50000 0.00000 1.00000
H3 H 0.00000 0.00000 0.00000 1.00000
H4 H 0.00000 0.00000 0.50000 1.00000
F1 F 0.50000 0.50000 0.00000 1.00000
F2 F 0.50000 0.00000 0.50000 1.00000
F3 F 0.50000 0.50000 0.50000 1.00000
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