Ca2Mg3Zn2
Alexandria ALEXAlex-ID: agm005516640 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C3_181_spg12
CaMgZn CaMg2Zn
2023-06-11 12:36:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005516640).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005516640
data_agm005516640
_cell_length_a 8.32383
_cell_length_b 8.32383
_cell_length_c 15.84755
_cell_angle_alpha 51.86221
_cell_angle_beta 51.86221
_cell_angle_gamma 24.61503
_cell_volume 354.39747
_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
Mg1 Mg 0.88041 0.88041 0.10636 1.00000
Mg2 Mg 0.11959 0.11959 0.89364 1.00000
Mg3 Mg 0.79435 0.79435 0.89695 1.00000
Mg4 Mg 0.20565 0.20565 0.10305 1.00000
Mg5 Mg 0.67952 0.67952 0.48281 1.00000
Mg6 Mg 0.32048 0.32048 0.51719 1.00000
Zn1 Zn 0.72425 0.72425 0.70801 1.00000
Zn2 Zn 0.27575 0.27575 0.29199 1.00000
Zn3 Zn 0.56759 0.56759 0.06860 1.00000
Zn4 Zn 0.43241 0.43241 0.93140 1.00000
Ca1 Ca 0.94016 0.94016 0.27656 1.00000
Ca2 Ca 0.05984 0.05984 0.72344 1.00000
Ca3 Ca 0.59644 0.59644 0.34144 1.00000
Ca4 Ca 0.40356 0.40356 0.65856 1.00000
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