CsHoP3HO10
Alexandria ALEXAlex-ID: agm006337086 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E10_9_spg2
CsP2H5O8 Ho(PO3)3 HoPO4 CsPO3
2024-12-08 13:25:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006337086).
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 agm006337086
data_agm006337086
_cell_length_a 7.01324
_cell_length_b 7.80068
_cell_length_c 8.81553
_cell_angle_alpha 76.21500
_cell_angle_beta 76.55917
_cell_angle_gamma 81.99451
_cell_volume 453.76036
_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
Cs1 Cs 0.31162 0.28620 0.98014 1.00000
Cs2 Cs 0.68838 0.71380 0.01986 1.00000
Ho1 Ho 0.72801 0.62919 0.50878 1.00000
Ho2 Ho 0.27199 0.37081 0.49122 1.00000
P1 P 0.82036 0.31317 0.34413 1.00000
P2 P 0.85052 0.24662 0.79016 1.00000
P3 P 0.14948 0.75338 0.20984 1.00000
P4 P 0.34018 0.95070 0.38246 1.00000
P5 P 0.17964 0.68683 0.65587 1.00000
P6 P 0.65982 0.04930 0.61754 1.00000
H1 H 0.16979 0.77463 0.94369 1.00000
H2 H 0.83021 0.22537 0.05631 1.00000
O1 O 0.78755 0.16944 0.97494 1.00000
O2 O 0.96259 0.37423 0.42532 1.00000
O3 O 0.46744 0.16064 0.64425 1.00000
O4 O 0.37555 0.57012 0.61971 1.00000
O5 O 0.65836 0.85068 0.64855 1.00000
O6 O 0.78159 0.10952 0.43799 1.00000
O7 O 0.20332 0.91966 0.26992 1.00000
O8 O 0.10618 0.69134 0.82997 1.00000
O9 O 0.21841 0.89048 0.56201 1.00000
O10 O 0.53256 0.83936 0.35575 1.00000
O11 O 0.79668 0.08034 0.73008 1.00000
O12 O 0.34164 0.14932 0.35145 1.00000
O13 O 0.93025 0.74070 0.26538 1.00000
O14 O 0.89382 0.30866 0.17003 1.00000
O15 O 0.28277 0.58848 0.26047 1.00000
O16 O 0.71723 0.41152 0.73953 1.00000
O17 O 0.03741 0.62577 0.57468 1.00000
O18 O 0.62445 0.42988 0.38029 1.00000
O19 O 0.06975 0.25930 0.73462 1.00000
O20 O 0.21245 0.83056 0.02506 1.00000
