ZrCrNi4
Alexandria ALEXAlex-ID: agm002207312 · 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
Zr2Ni7 CrNi2 Cr
2018-06-27 10:50:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002207312).
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 agm002207312
data_agm002207312
_cell_length_a 4.81415
_cell_length_b 4.81408
_cell_length_c 4.81420
_cell_angle_alpha 59.99313
_cell_angle_beta 59.99302
_cell_angle_gamma 59.99286
_cell_volume 78.88119
_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
Ni1 Ni 0.12741 0.62421 0.62420 1.00000
Ni2 Ni 0.62421 0.12741 0.62420 1.00000
Ni3 Ni 0.62420 0.62420 0.62419 1.00000
Ni4 Ni 0.62421 0.62421 0.12741 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Cr1 Cr 0.24998 0.24998 0.24999 1.00000
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