GaP2H11O12
Alexandria ALEXAlex-ID: agm005268631 · 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
AB2C11D12_3_spg14
PH3O4 GaPO4 H2O
2023-05-30 03:14:39.795905
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005268631).
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 agm005268631
data_agm005268631
_cell_length_a 7.60841
_cell_length_b 7.40212
_cell_length_c 8.52734
_cell_angle_alpha 74.92955
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 463.72861
_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
Ga1 Ga 0.00000 0.00000 0.00000 1.00000
Ga2 Ga 0.50000 0.00000 0.50000 1.00000
P1 P 0.84183 0.81151 0.36550 1.00000
P2 P 0.15817 0.18849 0.63450 1.00000
P3 P 0.34183 0.18849 0.13450 1.00000
P4 P 0.65817 0.81151 0.86550 1.00000
H1 H 0.89135 0.28644 0.11488 1.00000
H2 H 0.10865 0.71356 0.88512 1.00000
H3 H 0.39135 0.71356 0.38512 1.00000
H4 H 0.60865 0.28644 0.61488 1.00000
H5 H 0.72242 0.18835 0.05195 1.00000
H6 H 0.27758 0.81165 0.94805 1.00000
H7 H 0.22242 0.81165 0.44805 1.00000
H8 H 0.77758 0.18835 0.55195 1.00000
H9 H 0.95405 0.55745 0.20575 1.00000
H10 H 0.04595 0.44255 0.79425 1.00000
H11 H 0.45405 0.44255 0.29425 1.00000
H12 H 0.54595 0.55745 0.70575 1.00000
H13 H 0.67797 0.57024 0.38782 1.00000
H14 H 0.32203 0.42976 0.61218 1.00000
H15 H 0.17797 0.42976 0.11218 1.00000
H16 H 0.82203 0.57024 0.88782 1.00000
H17 H 0.50108 0.63955 0.17115 1.00000
H18 H 0.49892 0.36045 0.82885 1.00000
H19 H 0.00108 0.36045 0.32885 1.00000
H20 H 0.99892 0.63955 0.67115 1.00000
H21 H 0.00000 0.00000 0.50000 1.00000
H22 H 0.50000 0.00000 0.00000 1.00000
O1 O 0.90474 0.81280 0.19337 1.00000
O2 O 0.09526 0.18720 0.80663 1.00000
O3 O 0.40474 0.18720 0.30663 1.00000
O4 O 0.59526 0.81280 0.69337 1.00000
O5 O 0.85151 0.20915 0.04103 1.00000
O6 O 0.14849 0.79085 0.95897 1.00000
O7 O 0.35151 0.79085 0.45897 1.00000
O8 O 0.64849 0.20915 0.54103 1.00000
O9 O 0.78388 0.60245 0.44745 1.00000
O10 O 0.21612 0.39755 0.55255 1.00000
O11 O 0.28388 0.39755 0.05255 1.00000
O12 O 0.71612 0.60245 0.94745 1.00000
O13 O 0.99544 0.84509 0.47663 1.00000
O14 O 0.00456 0.15491 0.52337 1.00000
O15 O 0.49544 0.15491 0.02337 1.00000
O16 O 0.50456 0.84509 0.97663 1.00000
O17 O 0.99360 0.42802 0.21286 1.00000
O18 O 0.00640 0.57198 0.78714 1.00000
O19 O 0.49360 0.57198 0.28714 1.00000
O20 O 0.50640 0.42802 0.71286 1.00000
O21 O 0.69071 0.94899 0.36093 1.00000
O22 O 0.30929 0.05101 0.63907 1.00000
O23 O 0.19071 0.05101 0.13907 1.00000
O24 O 0.80929 0.94899 0.86093 1.00000
