HfO3F4
Alexandria ALEXAlex-ID: agm005248765 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4_664_spg14
HfO3F4
2023-04-16 04:26:52.837905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005248765).
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 agm005248765
data_agm005248765
_cell_length_a 10.42488
_cell_length_b 6.64850
_cell_length_c 8.86603
_cell_angle_alpha 61.21716
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 538.58145
_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 0.54843 0.74211 0.51240 1.00000
Hf2 Hf 0.04843 0.25789 0.98760 1.00000
Hf3 Hf 0.45157 0.25789 0.48760 1.00000
Hf4 Hf 0.95157 0.74211 0.01240 1.00000
O1 O 0.62971 0.80820 0.99740 1.00000
O2 O 0.12971 0.19180 0.50260 1.00000
O3 O 0.37029 0.19180 0.00260 1.00000
O4 O 0.87029 0.80820 0.49740 1.00000
O5 O 0.84533 0.01272 0.39012 1.00000
O6 O 0.34533 0.98728 0.10988 1.00000
O7 O 0.15467 0.98728 0.60988 1.00000
O8 O 0.65467 0.01272 0.89012 1.00000
O9 O 0.77430 0.66786 0.57711 1.00000
O10 O 0.27430 0.33214 0.92289 1.00000
O11 O 0.22570 0.33214 0.42289 1.00000
O12 O 0.72570 0.66786 0.07711 1.00000
F1 F 0.60513 0.03535 0.53403 1.00000
F2 F 0.10513 0.96465 0.96597 1.00000
F3 F 0.39487 0.96465 0.46597 1.00000
F4 F 0.89487 0.03535 0.03403 1.00000
F5 F 0.60654 0.42630 0.52233 1.00000
F6 F 0.10654 0.57370 0.97767 1.00000
F7 F 0.39346 0.57370 0.47767 1.00000
F8 F 0.89346 0.42630 0.02233 1.00000
F9 F 0.61875 0.88881 0.28149 1.00000
F10 F 0.11875 0.11119 0.21851 1.00000
F11 F 0.38125 0.11119 0.71851 1.00000
F12 F 0.88125 0.88881 0.78149 1.00000
F13 F 0.55531 0.57872 0.76076 1.00000
F14 F 0.05531 0.42128 0.73924 1.00000
F15 F 0.44469 0.42128 0.23924 1.00000
F16 F 0.94469 0.57872 0.26076 1.00000
