Mg7Tl12In
Alexandria ALEXAlex-ID: agm005779057 · 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
AB7C12_28_spg148
Mg4In3 Mg2Tl Tl
2023-07-16 02:11:11.305139
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005779057).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005779057
data_agm005779057
_cell_length_a 6.12863
_cell_length_b 10.50850
_cell_length_c 10.50850
_cell_angle_alpha 116.31537
_cell_angle_beta 101.20981
_cell_angle_gamma 101.20981
_cell_volume 563.95427
_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 0.10856 0.77322 0.06947 1.00000
Mg2 Mg 0.96091 0.06947 0.29625 1.00000
Mg3 Mg 0.66466 0.70375 0.77322 1.00000
Mg4 Mg 0.50000 0.00000 0.00000 1.00000
Mg5 Mg 0.33534 0.29625 0.22678 1.00000
Mg6 Mg 0.03909 0.93053 0.70375 1.00000
Mg7 Mg 0.89144 0.22678 0.93053 1.00000
Tl1 Tl 0.18717 0.55193 0.17705 1.00000
Tl2 Tl 0.98988 0.17705 0.62512 1.00000
Tl3 Tl 0.57297 0.70911 0.06029 1.00000
Tl4 Tl 0.48732 0.06029 0.35117 1.00000
Tl5 Tl 0.36476 0.37488 0.55193 1.00000
Tl6 Tl 0.13615 0.64883 0.70911 1.00000
Tl7 Tl 0.86385 0.35117 0.29089 1.00000
Tl8 Tl 0.63524 0.62512 0.44807 1.00000
Tl9 Tl 0.51268 0.93971 0.64883 1.00000
Tl10 Tl 0.42703 0.29089 0.93971 1.00000
Tl11 Tl 0.01012 0.82295 0.37488 1.00000
Tl12 Tl 0.81283 0.44807 0.82295 1.00000
In1 In 0.00000 0.00000 0.00000 1.00000
