CaZr4Sb
Alexandria ALEXAlex-ID: agm005452691 · 空间群: F-43m (#216)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_12_spg216
Zr3Sb Ca5Sb3 Zr
2023-03-19 07:05:34.817022
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005452691).
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 agm005452691
data_agm005452691
_cell_length_a 5.98152
_cell_length_b 5.98152
_cell_length_c 5.98152
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 151.32799
_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 0.75000 0.75000 0.75000 1.00000
Zr1 Zr 0.86614 0.37795 0.37795 1.00000
Zr2 Zr 0.37795 0.37795 0.86614 1.00000
Zr3 Zr 0.37795 0.86614 0.37795 1.00000
Zr4 Zr 0.37795 0.37795 0.37795 1.00000
Sb1 Sb 0.00000 0.00000 0.00000 1.00000
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