NaAcOF2
Alexandria ALEXAlex-ID: agm005014644 · Space group: Cmcm (#63)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD2_1847_spg63
NaF AcOF
2022-07-04 23:02:54.961570
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005014644).
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 agm005014644
data_agm005014644
_cell_length_a 3.72517
_cell_length_b 5.87680
_cell_length_c 8.05471
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 108.47790
_cell_volume 167.24375
_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 0.00000 0.00000 0.50000 1.00000
Na2 Na 0.00000 0.00000 0.00000 1.00000
Ac1 Ac 0.27576 0.55151 0.75000 1.00000
Ac2 Ac 0.72424 0.44849 0.25000 1.00000
O1 O 0.90224 0.80448 0.75000 1.00000
O2 O 0.09776 0.19552 0.25000 1.00000
F1 F 0.65448 0.30896 0.56223 1.00000
F2 F 0.34552 0.69104 0.43777 1.00000
F3 F 0.34552 0.69104 0.06223 1.00000
F4 F 0.65448 0.30896 0.93777 1.00000
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