Ca(PrMg2)2
Alexandria ALEXAlex-ID: agm003465601 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_163_spg139
CaPrMg2 PrMg PrMg3
2022-02-28 20:33:53.147213
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003465601).
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 agm003465601
data_agm003465601
_cell_length_a 5.64022
_cell_length_b 5.64022
_cell_length_c 9.17545
_cell_angle_alpha 107.89984
_cell_angle_beta 107.89984
_cell_angle_gamma 90.00000
_cell_volume 262.87423
_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 0.00000 0.00000 0.00000 1.00000
Pr1 Pr 0.60777 0.60777 0.21554 1.00000
Pr2 Pr 0.39223 0.39223 0.78446 1.00000
Mg1 Mg 0.81122 0.81122 0.62244 1.00000
Mg2 Mg 0.18878 0.18878 0.37756 1.00000
Mg3 Mg 0.00000 0.50000 0.00000 1.00000
Mg4 Mg 0.50000 0.00000 0.00000 1.00000
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