Zn2P2H10O11
Alexandria ALEXAlex-ID: agm005254476 · 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
A2B2C10D11_1_spg2
Zn2P2O7 ZnP2 Zn3(PO4)2 H2O
2023-05-26 12:38:09.471522
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005254476).
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 agm005254476
data_agm005254476
_cell_length_a 7.57042
_cell_length_b 7.75180
_cell_length_c 9.52221
_cell_angle_alpha 90.01840
_cell_angle_beta 88.26354
_cell_angle_gamma 89.38512
_cell_volume 558.51624
_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
Zn1 Zn 0.50000 0.00000 0.50000 1.00000
Zn2 Zn 0.00000 0.50000 0.00000 1.00000
Zn3 Zn 0.49767 0.49953 0.25466 1.00000
Zn4 Zn 0.50233 0.50047 0.74534 1.00000
P1 P 0.73060 0.62274 0.48250 1.00000
P2 P 0.26940 0.37726 0.51750 1.00000
P3 P 0.37526 0.71824 0.01493 1.00000
P4 P 0.62474 0.28176 0.98507 1.00000
H1 H 0.90302 0.68816 0.46487 1.00000
H2 H 0.09698 0.31184 0.53513 1.00000
H3 H 0.29795 0.88474 0.02503 1.00000
H4 H 0.70205 0.11526 0.97497 1.00000
H5 H 0.53378 0.88704 0.77039 1.00000
H6 H 0.46622 0.11296 0.22961 1.00000
H7 H 0.53708 0.09165 0.75855 1.00000
H8 H 0.46292 0.90835 0.24145 1.00000
H9 H 0.82693 0.08821 0.37411 1.00000
H10 H 0.17307 0.91179 0.62589 1.00000
H11 H 0.72871 0.24842 0.44149 1.00000
H12 H 0.27129 0.75158 0.55851 1.00000
H13 H 0.89395 0.40360 0.26826 1.00000
H14 H 0.10605 0.59640 0.73174 1.00000
H15 H 0.10494 0.38515 0.25846 1.00000
H16 H 0.89506 0.61485 0.74154 1.00000
H17 H 0.74586 0.73081 0.10273 1.00000
H18 H 0.25414 0.26919 0.89727 1.00000
H19 H 0.92580 0.83679 0.09707 1.00000
H20 H 0.07420 0.16321 0.90293 1.00000
O1 O 0.59296 0.75812 0.44661 1.00000
O2 O 0.40704 0.24188 0.55339 1.00000
O3 O 0.72150 0.55707 0.63648 1.00000
O4 O 0.27850 0.44293 0.36352 1.00000
O5 O 0.71618 0.47077 0.37479 1.00000
O6 O 0.28382 0.52923 0.62521 1.00000
O7 O 0.23790 0.58138 0.04624 1.00000
O8 O 0.76210 0.41862 0.95376 1.00000
O9 O 0.46124 0.70985 0.86638 1.00000
O10 O 0.53876 0.29015 0.13362 1.00000
O11 O 0.51461 0.71179 0.13334 1.00000
O12 O 0.48539 0.28821 0.86666 1.00000
O13 O 0.57936 0.98425 0.71232 1.00000
O14 O 0.42064 0.01575 0.28768 1.00000
O15 O 0.75019 0.12369 0.45543 1.00000
O16 O 0.24981 0.87631 0.54457 1.00000
O17 O 0.99473 0.36415 0.20495 1.00000
O18 O 0.00527 0.63585 0.79505 1.00000
O19 O 0.87676 0.72099 0.10531 1.00000
O20 O 0.12324 0.27901 0.89469 1.00000
O21 O 0.95556 0.06889 0.21103 1.00000
O22 O 0.04444 0.93111 0.78897 1.00000
