Mg8Tl6Ru
Alexandria ALEXAlex-ID: agm072610285 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_136_spg148
Mg2Tl Tl Mg3Ru2
2024-10-06 17:34:30.645393
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072610285).
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}
}
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# CIF generated by HEAS from Alexandria entry agm072610285
data_agm072610285
_cell_length_a 7.92860
_cell_length_b 7.92860
_cell_length_c 7.92860
_cell_angle_alpha 63.71719
_cell_angle_beta 63.71719
_cell_angle_gamma 63.71719
_cell_volume 381.35076
_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 0.85123 0.85123 0.85123 1.00000
Mg2 Mg 0.14877 0.14877 0.14877 1.00000
Mg3 Mg 0.24152 0.62786 0.97975 1.00000
Mg4 Mg 0.62786 0.97975 0.24152 1.00000
Mg5 Mg 0.97975 0.24152 0.62786 1.00000
Mg6 Mg 0.75848 0.37214 0.02025 1.00000
Mg7 Mg 0.37214 0.02025 0.75848 1.00000
Mg8 Mg 0.02025 0.75848 0.37214 1.00000
Tl1 Tl 0.85843 0.54239 0.27485 1.00000
Tl2 Tl 0.54239 0.27485 0.85843 1.00000
Tl3 Tl 0.27485 0.85843 0.54239 1.00000
Tl4 Tl 0.14157 0.45761 0.72515 1.00000
Tl5 Tl 0.45761 0.72515 0.14157 1.00000
Tl6 Tl 0.72515 0.14157 0.45761 1.00000
Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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