Gd2Mn2Cl
Alexandria ALEXAlex-ID: agm078851110 · 空间群: P6_3/mmc (#194)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_45_spg194
Gd2Cl3 Gd Mn
2025-01-12 17:47:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078851110).
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 agm078851110
data_agm078851110
_cell_length_a 3.82495
_cell_length_b 3.82495
_cell_length_c 16.70813
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 211.69494
_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
Gd1 Gd 0.00000 0.00000 0.11865 1.00000
Gd2 Gd 0.00000 0.00000 0.88135 1.00000
Gd3 Gd 0.00000 0.00000 0.61865 1.00000
Gd4 Gd 0.00000 0.00000 0.38135 1.00000
Mn1 Mn 0.33333 0.66667 0.48982 1.00000
Mn2 Mn 0.66667 0.33333 0.51018 1.00000
Mn3 Mn 0.66667 0.33333 0.98982 1.00000
Mn4 Mn 0.33333 0.66667 0.01018 1.00000
Cl1 Cl 0.33333 0.66667 0.75000 1.00000
Cl2 Cl 0.66667 0.33333 0.25000 1.00000
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