HfB2O5
Alexandria ALEXAlex-ID: agm005286556 · 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
AB2C5_128_spg14
B2O3 HfO2
2022-12-13 02:48:53.338431
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005286556).
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 agm005286556
data_agm005286556
_cell_length_a 6.94692
_cell_length_b 4.41482
_cell_length_c 9.03177
_cell_angle_alpha 89.42207
_cell_angle_beta 90.00006
_cell_angle_gamma 89.99997
_cell_volume 276.98462
_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 0.88841 0.99957 0.67038 1.00000
Hf2 Hf 0.11159 0.00043 0.32962 1.00000
Hf3 Hf 0.61159 0.99957 0.17038 1.00000
Hf4 Hf 0.38841 0.00044 0.82962 1.00000
B1 B 0.58731 0.53409 0.66745 1.00000
B2 B 0.41269 0.46591 0.33255 1.00000
B3 B 0.08731 0.46591 0.83256 1.00000
B4 B 0.72925 0.47182 0.92401 1.00000
B5 B 0.91269 0.53409 0.16745 1.00000
B6 B 0.27076 0.52817 0.07599 1.00000
B7 B 0.77075 0.47182 0.42401 1.00000
B8 B 0.22925 0.52818 0.57600 1.00000
O1 O 0.10436 0.67010 0.15075 1.00000
O2 O 0.59775 0.22903 0.96816 1.00000
O3 O 0.39564 0.67010 0.65075 1.00000
O4 O 0.15458 0.30568 0.69100 1.00000
O5 O 0.09775 0.77096 0.53184 1.00000
O6 O 0.09030 0.78849 0.81953 1.00000
O7 O 0.72291 0.65115 0.55601 1.00000
O8 O 0.89564 0.32990 0.84926 1.00000
O9 O 0.60436 0.32990 0.34926 1.00000
O10 O 0.77709 0.65114 0.05601 1.00000
O11 O 0.90970 0.21151 0.18048 1.00000
O12 O 0.59030 0.21152 0.68048 1.00000
O13 O 0.27709 0.34885 0.44399 1.00000
O14 O 0.65458 0.69432 0.80901 1.00000
O15 O 0.84542 0.69432 0.30901 1.00000
O16 O 0.34542 0.30568 0.19099 1.00000
O17 O 0.90224 0.22904 0.46816 1.00000
O18 O 0.22291 0.34885 0.94399 1.00000
O19 O 0.40970 0.78849 0.31952 1.00000
O20 O 0.40225 0.77097 0.03184 1.00000
