CeMgAs2
Alexandria ALEXAlex-ID: agm005674917 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_8172_spg14
Ce3As4 Mg3As2
2023-07-12 06:21:46.255619
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674917).
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 agm005674917
data_agm005674917
_cell_length_a 6.85130
_cell_length_b 7.28251
_cell_length_c 7.88184
_cell_angle_alpha 90.00000
_cell_angle_beta 89.99998
_cell_angle_gamma 104.26525
_cell_volume 381.13598
_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
Ce1 Ce 0.80702 0.20217 0.43762 1.00000
Ce2 Ce 0.69298 0.79783 0.93762 1.00000
Ce3 Ce 0.19298 0.79783 0.56238 1.00000
Ce4 Ce 0.30702 0.20217 0.06238 1.00000
Mg1 Mg 0.61519 0.64815 0.35347 1.00000
Mg2 Mg 0.88481 0.35185 0.85347 1.00000
Mg3 Mg 0.38481 0.35185 0.64653 1.00000
Mg4 Mg 0.11519 0.64815 0.14653 1.00000
As1 As 0.97421 0.93399 0.24614 1.00000
As2 As 0.52579 0.06601 0.74614 1.00000
As3 As 0.02579 0.06601 0.75386 1.00000
As4 As 0.47421 0.93399 0.25386 1.00000
As5 As 0.21956 0.42927 0.37087 1.00000
As6 As 0.28044 0.57073 0.87087 1.00000
As7 As 0.78044 0.57073 0.62913 1.00000
As8 As 0.71956 0.42927 0.12913 1.00000
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