TiP2(HO4)2
Alexandria ALEXAlex-ID: agm003279869 · 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
AB2C2D8_92_spg14
TiP2H4O9 TiP2O7
2022-05-14 04:28:42.811829
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003279869).
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 agm003279869
data_agm003279869
_cell_length_a 5.23838
_cell_length_b 6.39684
_cell_length_c 19.23811
_cell_angle_alpha 90.00000
_cell_angle_beta 89.95287
_cell_angle_gamma 90.00000
_cell_volume 644.65153
_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
Ti1 Ti 0.24066 0.75184 0.67102 1.00000
Ti2 Ti 0.24066 0.74816 0.17102 1.00000
Ti3 Ti 0.75934 0.24816 0.32898 1.00000
Ti4 Ti 0.75934 0.25184 0.82898 1.00000
P1 P 0.75593 0.83709 0.56387 1.00000
P2 P 0.75593 0.66291 0.06387 1.00000
P3 P 0.24407 0.16291 0.43613 1.00000
P4 P 0.24407 0.33709 0.93613 1.00000
P5 P 0.26551 0.25406 0.71536 1.00000
P6 P 0.26551 0.24594 0.21536 1.00000
P7 P 0.73449 0.74594 0.28464 1.00000
P8 P 0.73449 0.75406 0.78464 1.00000
H1 H 0.38970 0.84340 0.44754 1.00000
H2 H 0.38970 0.65660 0.94754 1.00000
H3 H 0.61030 0.15660 0.55246 1.00000
H4 H 0.61030 0.34340 0.05246 1.00000
H5 H 0.84861 0.79320 0.45313 1.00000
H6 H 0.84861 0.70680 0.95313 1.00000
H7 H 0.15139 0.20680 0.54687 1.00000
H8 H 0.15139 0.29320 0.04687 1.00000
O1 O 0.24237 0.44882 0.66855 1.00000
O2 O 0.24237 0.05118 0.16855 1.00000
O3 O 0.75763 0.55118 0.33145 1.00000
O4 O 0.75763 0.94882 0.83145 1.00000
O5 O 0.52669 0.24511 0.25262 1.00000
O6 O 0.52669 0.25489 0.75262 1.00000
O7 O 0.47331 0.75489 0.74738 1.00000
O8 O 0.47331 0.74511 0.24738 1.00000
O9 O 0.24341 0.43920 0.16826 1.00000
O10 O 0.24341 0.06080 0.66826 1.00000
O11 O 0.75659 0.56080 0.83174 1.00000
O12 O 0.75659 0.93920 0.33174 1.00000
O13 O 0.05152 0.25491 0.77066 1.00000
O14 O 0.05152 0.24509 0.27066 1.00000
O15 O 0.94848 0.74509 0.22934 1.00000
O16 O 0.94848 0.75491 0.72934 1.00000
O17 O 0.98431 0.24182 0.41424 1.00000
O18 O 0.98431 0.25818 0.91424 1.00000
O19 O 0.01569 0.75818 0.58576 1.00000
O20 O 0.01569 0.74182 0.08576 1.00000
O21 O 0.47237 0.25512 0.89692 1.00000
O22 O 0.47237 0.24489 0.39692 1.00000
O23 O 0.52763 0.74488 0.10308 1.00000
O24 O 0.52763 0.75511 0.60308 1.00000
O25 O 0.77189 0.41426 0.06591 1.00000
O26 O 0.77189 0.08574 0.56591 1.00000
O27 O 0.22811 0.58574 0.93409 1.00000
O28 O 0.22811 0.91426 0.43409 1.00000
O29 O 0.29730 0.27113 0.01528 1.00000
O30 O 0.29730 0.22887 0.51528 1.00000
O31 O 0.70270 0.72887 0.98472 1.00000
O32 O 0.70270 0.77113 0.48472 1.00000
