HfPIr
Alexandria ALEXAlex-ID: agm005683406 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_268_spg11
HfPIr
2023-06-18 06:05:38.069129
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005683406).
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 agm005683406
data_agm005683406
_cell_length_a 3.86121
_cell_length_b 6.47853
_cell_length_c 11.06302
_cell_angle_alpha 89.65515
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 276.73571
_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
Hf1 Hf 0.75000 0.53082 0.38042 1.00000
Hf2 Hf 0.25000 0.97284 0.71207 1.00000
Hf3 Hf 0.75000 0.02716 0.28793 1.00000
Hf4 Hf 0.75000 0.65325 0.07923 1.00000
Hf5 Hf 0.25000 0.46918 0.61958 1.00000
Hf6 Hf 0.25000 0.34675 0.92077 1.00000
P1 P 0.25000 0.75666 0.91815 1.00000
P2 P 0.75000 0.26727 0.74872 1.00000
P3 P 0.75000 0.75675 0.58429 1.00000
P4 P 0.75000 0.24334 0.08185 1.00000
P5 P 0.25000 0.24325 0.41571 1.00000
P6 P 0.25000 0.73273 0.25128 1.00000
Ir1 Ir 0.25000 0.98116 0.09318 1.00000
Ir2 Ir 0.25000 0.84843 0.45902 1.00000
Ir3 Ir 0.75000 0.63035 0.79387 1.00000
Ir4 Ir 0.75000 0.15157 0.54098 1.00000
Ir5 Ir 0.25000 0.36965 0.20613 1.00000
Ir6 Ir 0.75000 0.01884 0.90682 1.00000
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