Ba2Li3MgF12
Alexandria ALEXAlex-ID: agm004497752 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C3D12_24_spg166
BaF6 BaMg2F6 LiF BaF2
2022-06-20 04:54:45.221768
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004497752).
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 agm004497752
data_agm004497752
_cell_length_a 7.08349
_cell_length_b 7.08349
_cell_length_c 7.08349
_cell_angle_alpha 59.32610
_cell_angle_beta 59.32610
_cell_angle_gamma 59.32610
_cell_volume 247.46381
_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
Ba1 Ba 0.62754 0.62754 0.62754 1.00000
Ba2 Ba 0.37246 0.37246 0.37246 1.00000
Li1 Li 0.50000 0.00000 0.00000 1.00000
Li2 Li 0.00000 0.50000 0.00000 1.00000
Li3 Li 0.00000 0.00000 0.50000 1.00000
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
F1 F 0.35617 0.35617 0.89016 1.00000
F2 F 0.90837 0.90837 0.34430 1.00000
F3 F 0.34430 0.90837 0.90837 1.00000
F4 F 0.89016 0.35617 0.35617 1.00000
F5 F 0.90837 0.34430 0.90837 1.00000
F6 F 0.35617 0.89016 0.35617 1.00000
F7 F 0.64383 0.64383 0.10984 1.00000
F8 F 0.09163 0.09163 0.65570 1.00000
F9 F 0.65570 0.09163 0.09163 1.00000
F10 F 0.10984 0.64383 0.64383 1.00000
F11 F 0.09163 0.65570 0.09163 1.00000
F12 F 0.64383 0.10984 0.64383 1.00000
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