Li12Mg6Ir
Alexandria ALEXAlex-ID: agm006113786 · Space group: R-3 (#148)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB6C12_24_spg148
Li3Mg Li3Mg2 LiMg2Ir
2023-08-25 22:25:33.691825
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006113786).
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 agm006113786
data_agm006113786
_cell_length_a 7.25106
_cell_length_b 7.25106
_cell_length_c 7.25106
_cell_angle_alpha 91.40597
_cell_angle_beta 91.40597
_cell_angle_gamma 91.40597
_cell_volume 380.89519
_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
Li1 Li 0.47030 0.20155 0.54887 1.00000
Li2 Li 0.20155 0.54887 0.47030 1.00000
Li3 Li 0.54887 0.47030 0.20155 1.00000
Li4 Li 0.52970 0.79845 0.45113 1.00000
Li5 Li 0.79845 0.45113 0.52970 1.00000
Li6 Li 0.45113 0.52970 0.79845 1.00000
Li7 Li 0.85508 0.94898 0.64141 1.00000
Li8 Li 0.35859 0.14492 0.05102 1.00000
Li9 Li 0.05102 0.35859 0.14492 1.00000
Li10 Li 0.14492 0.05102 0.35859 1.00000
Li11 Li 0.64141 0.85508 0.94898 1.00000
Li12 Li 0.94898 0.64141 0.85508 1.00000
Mg1 Mg 0.11276 0.26646 0.75367 1.00000
Mg2 Mg 0.73354 0.24633 0.88724 1.00000
Mg3 Mg 0.24633 0.88724 0.73354 1.00000
Mg4 Mg 0.88724 0.73354 0.24633 1.00000
Mg5 Mg 0.26646 0.75367 0.11276 1.00000
Mg6 Mg 0.75367 0.11276 0.26646 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
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