Zr2As
Alexandria ALEXAlex-ID: agm005475027 · 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
AB2_1918_spg12
Zr7As4 Zr3As
2023-03-18 06:23:49.304384
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005475027).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005475027
data_agm005475027
_cell_length_a 5.31909
_cell_length_b 5.31909
_cell_length_c 6.91475
_cell_angle_alpha 82.60002
_cell_angle_beta 82.60002
_cell_angle_gamma 39.53888
_cell_volume 123.37097
_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
Zr1 Zr 0.66125 0.66125 0.69231 1.00000
Zr2 Zr 0.58829 0.58829 0.24424 1.00000
Zr3 Zr 0.93619 0.93619 0.58719 1.00000
Zr4 Zr 0.32517 0.32517 0.97143 1.00000
As1 As 0.03730 0.03730 0.96150 1.00000
As2 As 0.28514 0.28514 0.37666 1.00000
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