Ca2Mn6As7Ru6
Alexandria ALEXAlex-ID: agm009686227 · 空间群: P-6 (#174)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B6C6D7_0_spg174
MnAsRu Ca(AsRu)2 Mn As2Ru
2024-12-08 04:20:29
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009686227).
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 agm009686227
data_agm009686227
_cell_length_a 10.09810
_cell_length_b 10.09810
_cell_length_c 3.76112
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 332.14466
_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
Ca1 Ca 0.33333 0.66667 0.00000 1.00000
Ca2 Ca 0.66667 0.33333 0.50000 1.00000
Mn1 Mn 0.77381 0.86744 0.00000 1.00000
Mn2 Mn 0.13256 0.90638 0.00000 1.00000
Mn3 Mn 0.09362 0.22619 0.00000 1.00000
Mn4 Mn 0.61472 0.04434 0.00000 1.00000
Mn5 Mn 0.95566 0.57039 0.00000 1.00000
Mn6 Mn 0.42961 0.38528 0.00000 1.00000
As1 As 0.00000 0.00000 0.50000 1.00000
As2 As 0.87354 0.29002 0.00000 1.00000
As3 As 0.70998 0.58352 0.00000 1.00000
As4 As 0.41648 0.12646 0.00000 1.00000
As5 As 0.58656 0.86768 0.50000 1.00000
As6 As 0.13232 0.71888 0.50000 1.00000
As7 As 0.28112 0.41344 0.50000 1.00000
Ru1 Ru 0.56144 0.61008 0.50000 1.00000
Ru2 Ru 0.38992 0.95136 0.50000 1.00000
Ru3 Ru 0.04864 0.43856 0.50000 1.00000
Ru4 Ru 0.83629 0.11247 0.50000 1.00000
Ru5 Ru 0.88753 0.72382 0.50000 1.00000
Ru6 Ru 0.27618 0.16371 0.50000 1.00000
