Mg16TiAl12
Alexandria ALEXAlex-ID: agm005289543 · Space group: R3m (#160)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB12C16_1_spg8
Mg17Al12 TiAl3 Mg
2023-05-12 11:57:22.845281
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289543).
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 agm005289543
data_agm005289543
_cell_length_a 9.13574
_cell_length_b 9.13574
_cell_length_c 9.13574
_cell_angle_alpha 110.17715
_cell_angle_beta 110.17715
_cell_angle_gamma 110.17715
_cell_volume 571.10498
_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 0.99551 0.65779 0.99551 1.00000
Mg2 Mg 0.59980 0.27850 0.59980 1.00000
Mg3 Mg 0.31478 0.72031 0.31478 1.00000
Mg4 Mg 0.00776 0.00776 0.00776 1.00000
Mg5 Mg 0.68801 0.00082 0.39506 1.00000
Mg6 Mg 0.00082 0.39506 0.68801 1.00000
Mg7 Mg 0.59980 0.59980 0.27850 1.00000
Mg8 Mg 0.99551 0.99551 0.65779 1.00000
Mg9 Mg 0.39506 0.68801 0.00082 1.00000
Mg10 Mg 0.72031 0.31478 0.31478 1.00000
Mg11 Mg 0.31478 0.31478 0.72031 1.00000
Mg12 Mg 0.00082 0.68801 0.39506 1.00000
Mg13 Mg 0.65779 0.99551 0.99551 1.00000
Mg14 Mg 0.27850 0.59980 0.59980 1.00000
Mg15 Mg 0.68801 0.39506 0.00082 1.00000
Mg16 Mg 0.39506 0.00082 0.68801 1.00000
Ti1 Ti 0.37297 0.37297 0.37297 1.00000
Al1 Al 0.80894 0.17449 0.80894 1.00000
Al2 Al 0.62376 0.80527 0.62376 1.00000
Al3 Al 0.36640 0.00897 0.18941 1.00000
Al4 Al 0.18941 0.36640 0.00897 1.00000
Al5 Al 0.80527 0.62376 0.62376 1.00000
Al6 Al 0.36640 0.18941 0.00897 1.00000
Al7 Al 0.17449 0.80894 0.80894 1.00000
Al8 Al 0.80894 0.80894 0.17449 1.00000
Al9 Al 0.00897 0.18941 0.36640 1.00000
Al10 Al 0.62376 0.62376 0.80527 1.00000
Al11 Al 0.00897 0.36640 0.18941 1.00000
Al12 Al 0.18941 0.00897 0.36640 1.00000
