Hf2N2O
Alexandria ALEXAlex-ID: agm005233097 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_5878_spg1
Hf2N2O
2024-10-15 00:30:30
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233097).
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 agm005233097
data_agm005233097
_cell_length_a 8.70274
_cell_length_b 10.02697
_cell_length_c 9.46864
_cell_angle_alpha 112.54850
_cell_angle_beta 101.86472
_cell_angle_gamma 123.91768
_cell_volume 529.91810
_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 0.17644 0.67003 0.05176 1.00000
Hf2 Hf 0.87988 0.87024 0.98797 1.00000
Hf3 Hf 0.16427 0.95959 0.77770 1.00000
Hf4 Hf 0.16814 0.38507 0.22449 1.00000
Hf5 Hf 0.51101 0.04702 0.53724 1.00000
Hf6 Hf 0.49108 0.48854 0.97247 1.00000
Hf7 Hf 0.66481 0.58510 0.43834 1.00000
Hf8 Hf 0.40721 0.12175 0.23678 1.00000
Hf9 Hf 0.58501 0.85252 0.70188 1.00000
Hf10 Hf 0.02010 0.79757 0.28824 1.00000
Hf11 Hf 0.99946 0.24214 0.75666 1.00000
Hf12 Hf 0.29421 0.32780 0.52819 1.00000
Hf13 Hf 0.05241 0.59025 0.48071 1.00000
Hf14 Hf 0.67800 0.90152 0.32389 1.00000
Hf15 Hf 0.79681 0.52270 0.71657 1.00000
Hf16 Hf 0.70743 0.25597 0.98828 1.00000
N1 N 0.06196 0.80054 0.03586 1.00000
N2 N 0.15525 0.67740 0.26793 1.00000
N3 N 0.67730 0.94150 0.54972 1.00000
N4 N 0.43560 0.96232 0.71036 1.00000
N5 N 0.28068 0.26233 0.27375 1.00000
N6 N 0.50978 0.97321 0.27623 1.00000
N7 N 0.72304 0.41255 0.43676 1.00000
N8 N 0.83768 0.77936 0.72326 1.00000
N9 N 0.20577 0.19706 0.81325 1.00000
N10 N 0.33635 0.11798 0.46065 1.00000
N11 N 0.98162 0.76927 0.48387 1.00000
N12 N 0.57308 0.54392 0.79480 1.00000
N13 N 0.84703 0.05757 0.98376 1.00000
N14 N 0.82598 0.34666 0.78235 1.00000
N15 N 0.29644 0.54793 0.50913 1.00000
N16 N 0.90601 0.19621 0.93927 1.00000
O1 O 0.89099 0.33201 0.23062 1.00000
O2 O 0.30464 0.56108 0.95058 1.00000
O3 O 0.80934 0.83119 0.18102 1.00000
O4 O 0.48285 0.58252 0.23503 1.00000
O5 O 0.99981 0.18599 0.51282 1.00000
O6 O 0.44360 0.12722 0.02856 1.00000
O7 O 0.10323 0.69334 0.73849 1.00000
O8 O 0.71570 0.48306 0.07075 1.00000
