MgTi
Alexandria ALEXAlex-ID: agm005258747 · Space group: Cmmm (#65)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB_3407_spg65
Ti Mg
2023-04-21 07:16:22.120473
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258747).
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
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# CIF generated by HEAS from Alexandria entry agm005258747
data_agm005258747
_cell_length_a 11.66698
_cell_length_b 11.66698
_cell_length_c 4.09320
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 159.42575
_cell_volume 195.79770
_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 0.71452 0.91883 0.00000 1.00000
Mg2 Mg 0.81668 0.81668 0.50000 1.00000
Mg3 Mg 0.41873 0.21463 0.50000 1.00000
Mg4 Mg 0.21463 0.41873 0.50000 1.00000
Mg5 Mg 0.91883 0.71452 0.00000 1.00000
Ti1 Ti 0.52432 0.10905 0.00000 1.00000
Ti2 Ti 0.60678 0.02659 0.50000 1.00000
Ti3 Ti 0.31668 0.31668 0.00000 1.00000
Ti4 Ti 0.10905 0.52432 0.00000 1.00000
Ti5 Ti 0.02659 0.60678 0.50000 1.00000
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