MgAlNF6
Alexandria ALEXAlex-ID: agm005285147 · Space group: Imma (#74)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_544_spg74
MgF2 AlF3 N2 NF3
2023-05-07 16:05:15.166109
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005285147).
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 agm005285147
data_agm005285147
_cell_length_a 7.15640
_cell_length_b 7.15640
_cell_length_c 7.15640
_cell_angle_alpha 121.45331
_cell_angle_beta 105.17171
_cell_angle_gamma 102.50259
_cell_volume 272.60854
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Mg2 Mg 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.00000 0.50000 0.00000 1.00000
Al2 Al 0.00000 0.00000 0.50000 1.00000
N1 N 0.58291 0.33291 0.25000 1.00000
N2 N 0.41709 0.66709 0.75000 1.00000
F1 F 0.93592 0.68592 0.25000 1.00000
F2 F 0.42931 0.17931 0.25000 1.00000
F3 F 0.28464 0.08045 0.59143 1.00000
F4 F 0.98902 0.69321 0.90857 1.00000
F5 F 0.98902 0.08045 0.29581 1.00000
F6 F 0.28464 0.69321 0.20419 1.00000
F7 F 0.06408 0.31408 0.75000 1.00000
F8 F 0.57069 0.82069 0.75000 1.00000
F9 F 0.71536 0.91955 0.40857 1.00000
F10 F 0.01098 0.30679 0.09143 1.00000
F11 F 0.01098 0.91955 0.70419 1.00000
F12 F 0.71536 0.30679 0.79581 1.00000
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