CaY2Hf3N6
Alexandria ALEXAlex-ID: agm033568675 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_28_spg12
CaY3Hf4N8 CaYHf2N4
2024-12-22 13:08:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033568675).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm033568675
data_agm033568675
_cell_length_a 7.47473
_cell_length_b 7.47473
_cell_length_c 6.71239
_cell_angle_alpha 75.77488
_cell_angle_beta 104.22512
_cell_angle_gamma 154.49946
_cell_volume 156.25040
_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 0.50000 0.50000 0.00000 1.00000
Y1 Y 0.16576 0.83424 0.33109 1.00000
Y2 Y 0.83424 0.16576 0.66891 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Hf2 Hf 0.16558 0.83442 0.83309 1.00000
Hf3 Hf 0.83442 0.16558 0.16691 1.00000
N1 N 0.67355 0.32645 0.06842 1.00000
N2 N 0.33881 0.66119 0.40334 1.00000
N3 N 0.32645 0.67355 0.93158 1.00000
N4 N 0.00632 0.99368 0.73039 1.00000
N5 N 0.99368 0.00632 0.26961 1.00000
N6 N 0.66119 0.33881 0.59666 1.00000
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