Ho2ZrAs3
Alexandria ALEXAlex-ID: agm005653556 · 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
AB2C3_103_spg139
ZrAs HoAs
2023-08-26 18:25:08.925228
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653556).
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 agm005653556
data_agm005653556
_cell_length_a 4.01756
_cell_length_b 4.01756
_cell_length_c 8.96577
_cell_angle_alpha 102.95031
_cell_angle_beta 102.94980
_cell_angle_gamma 89.98700
_cell_volume 137.25635
_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
Ho1 Ho 0.10118 0.10248 0.20773 1.00000
Ho2 Ho 0.76740 0.76871 0.54018 1.00000
Zr1 Zr 0.43408 0.43586 0.87396 1.00000
As1 As 0.93411 0.93585 0.87396 1.00000
As2 As 0.27144 0.27277 0.54827 1.00000
As3 As 0.59714 0.59845 0.19965 1.00000
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