HfP(HO3)2
Alexandria ALEXAlex-ID: agm007482984 · 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
ABC2D6_378_spg139
Hf3(PO5)4 Hf2P2O9 HfO4 H2O
2024-02-08 06:22:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007482984).
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 agm007482984
data_agm007482984
_cell_length_a 5.02395
_cell_length_b 5.33597
_cell_length_c 5.33888
_cell_angle_alpha 58.39501
_cell_angle_beta 60.28487
_cell_angle_gamma 60.25972
_cell_volume 100.31877
_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 0.50000 0.50000 0.50000 1.00000
P1 P 0.00000 0.00000 0.00000 1.00000
H1 H 0.46082 0.23218 0.22848 1.00000
H2 H 0.53918 0.76782 0.77152 1.00000
O1 O 0.65445 0.23177 0.23095 1.00000
O2 O 0.82213 0.73507 0.18083 1.00000
O3 O 0.17793 0.81971 0.26477 1.00000
O4 O 0.17787 0.26493 0.81917 1.00000
O5 O 0.82207 0.18029 0.73523 1.00000
O6 O 0.34555 0.76823 0.76905 1.00000
获取直接链接