Li6CaMg4
Alexandria ALEXAlex-ID: agm003662278 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_181_spg121
LiCa2Mg3 Li3Mg2 Li3Mg
2022-04-08 11:41:52.497915
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003662278).
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
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# CIF generated by HEAS from Alexandria entry agm003662278
data_agm003662278
_cell_length_a 7.37572
_cell_length_b 7.37572
_cell_length_c 7.37572
_cell_angle_alpha 81.68418
_cell_angle_beta 124.91180
_cell_angle_gamma 124.91180
_cell_volume 259.64751
_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
Li1 Li 1.00000 0.72928 0.41949 1.00000
Li2 Li 1.00000 0.41949 0.72928 1.00000
Li3 Li 0.69021 0.27072 0.27072 1.00000
Li4 Li 0.50000 0.00000 0.50000 1.00000
Li5 Li 0.30979 0.58051 0.58051 1.00000
Li6 Li 0.50000 0.50000 0.00000 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Mg1 Mg 1.00000 0.08481 0.50787 1.00000
Mg2 Mg 0.57693 0.49213 0.49213 1.00000
Mg3 Mg 1.00000 0.50787 0.08481 1.00000
Mg4 Mg 0.42307 0.91519 0.91519 1.00000
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