Mg2Tl2Ir
Alexandria ALEXAlex-ID: agm002993085 · Space group: P4/mbm (#127)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C2_3_spg127
Mg3Ir Tl MgIr
2017-07-10 16:41:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002993085).
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 agm002993085
data_agm002993085
_cell_length_a 7.23642
_cell_length_b 7.23642
_cell_length_c 4.18483
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 219.14222
_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
Tl1 Tl 0.35269 0.85269 0.00000 1.00000
Tl2 Tl 0.85269 0.64731 0.00000 1.00000
Tl3 Tl 0.64731 0.14731 0.00000 1.00000
Tl4 Tl 0.14731 0.35269 0.00000 1.00000
Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Ir2 Ir 0.50000 0.50000 0.00000 1.00000
Mg1 Mg 0.16537 0.66537 0.50000 1.00000
Mg2 Mg 0.66537 0.83463 0.50000 1.00000
Mg3 Mg 0.83463 0.33463 0.50000 1.00000
Mg4 Mg 0.33463 0.16537 0.50000 1.00000
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