Li4Mn(AsPd)6
Alexandria ALEXAlex-ID: agm080637862 · 空间群: Im-3m (#229)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6D6_1_spg229
Li2MnAs2Pd LiAsPd2 Li4As6Pd7 MnAs
2025-02-27 12:40:36
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm080637862).
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 agm080637862
data_agm080637862
_cell_length_a 7.03570
_cell_length_b 7.03570
_cell_length_c 7.03570
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 268.10157
_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 0.00000 0.00000 0.50000 1.00000
Li2 Li 0.50000 0.50000 0.50000 1.00000
Li3 Li 0.00000 0.50000 0.00000 1.00000
Li4 Li 0.50000 0.00000 0.00000 1.00000
Mn1 Mn 0.00000 0.00000 0.00000 1.00000
As1 As 0.30400 0.00000 0.30400 1.00000
As2 As 0.69600 0.00000 0.69600 1.00000
As3 As 0.00000 0.30400 0.30400 1.00000
As4 As 0.00000 0.69600 0.69600 1.00000
As5 As 0.69600 0.69600 0.00000 1.00000
As6 As 0.30400 0.30400 0.00000 1.00000
Pd1 Pd 0.25000 0.50000 0.75000 1.00000
Pd2 Pd 0.75000 0.50000 0.25000 1.00000
Pd3 Pd 0.50000 0.75000 0.25000 1.00000
Pd4 Pd 0.50000 0.25000 0.75000 1.00000
Pd5 Pd 0.25000 0.75000 0.50000 1.00000
Pd6 Pd 0.75000 0.25000 0.50000 1.00000
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