Zn2CrC
Alexandria ALEXAlex-ID: agm002044591 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_4178_spg8
Cr3C2 Zn C
2021-10-07 08:48:12
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002044591).
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 agm002044591
data_agm002044591
_cell_length_a 4.41178
_cell_length_b 2.76570
_cell_length_c 16.40379
_cell_angle_alpha 90.00000
_cell_angle_beta 96.12468
_cell_angle_gamma 90.00000
_cell_volume 199.01110
_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
Cr1 Cr 0.86396 0.00000 0.72317 1.00000
Cr2 Cr 0.86396 0.50000 0.22317 1.00000
Cr3 Cr 0.40834 0.00000 0.81350 1.00000
Cr4 Cr 0.40834 0.50000 0.31350 1.00000
Zn1 Zn 0.33869 0.00000 0.16653 1.00000
Zn2 Zn 0.33869 0.50000 0.66653 1.00000
Zn3 Zn 0.80312 0.00000 0.08304 1.00000
Zn4 Zn 0.80312 0.50000 0.58304 1.00000
Zn5 Zn 0.24114 0.00000 0.98108 1.00000
Zn6 Zn 0.24114 0.50000 0.48108 1.00000
Zn7 Zn 0.71403 0.00000 0.44404 1.00000
Zn8 Zn 0.71403 0.50000 0.94404 1.00000
C1 C 0.75497 0.00000 0.31241 1.00000
C2 C 0.75497 0.50000 0.81241 1.00000
C3 C 0.06913 0.00000 0.30697 1.00000
C4 C 0.06913 0.50000 0.80697 1.00000
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