CdP2(H4O5)2
Alexandria ALEXAlex-ID: agm003248902 · 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
AB2C8D10_2_spg14
CdP2(H4O5)2
2021-12-20 04:54:59.093598
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003248902).
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 agm003248902
data_agm003248902
_cell_length_a 10.58380
_cell_length_b 5.46544
_cell_length_c 8.88738
_cell_angle_alpha 55.29915
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 422.65274
_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
Cd1 Cd 0.50000 0.00000 0.50000 1.00000
Cd2 Cd 0.00000 0.00000 0.00000 1.00000
P1 P 0.71821 0.08487 0.16791 1.00000
P2 P 0.78179 0.08487 0.66791 1.00000
P3 P 0.28179 0.91513 0.83209 1.00000
P4 P 0.21821 0.91513 0.33209 1.00000
H1 H 0.57744 0.37198 0.68785 1.00000
H2 H 0.92256 0.37198 0.18785 1.00000
H3 H 0.42256 0.62802 0.31215 1.00000
H4 H 0.07744 0.62802 0.81215 1.00000
H5 H 0.45220 0.38100 0.78315 1.00000
H6 H 0.04780 0.38100 0.28315 1.00000
H7 H 0.54780 0.61900 0.21685 1.00000
H8 H 0.95220 0.61900 0.71685 1.00000
H9 H 0.60450 0.41379 0.91905 1.00000
H10 H 0.89550 0.41379 0.41905 1.00000
H11 H 0.39550 0.58621 0.08095 1.00000
H12 H 0.10450 0.58621 0.58095 1.00000
H13 H 0.72829 0.87632 0.01619 1.00000
H14 H 0.77171 0.87632 0.51619 1.00000
H15 H 0.27171 0.12368 0.98381 1.00000
H16 H 0.22829 0.12368 0.48381 1.00000
O1 O 0.67765 0.96383 0.36364 1.00000
O2 O 0.82235 0.96383 0.86364 1.00000
O3 O 0.32235 0.03617 0.63636 1.00000
O4 O 0.17765 0.03617 0.13636 1.00000
O5 O 0.85997 0.14814 0.13607 1.00000
O6 O 0.64003 0.14814 0.63607 1.00000
O7 O 0.14003 0.85186 0.86393 1.00000
O8 O 0.35997 0.85186 0.36393 1.00000
O9 O 0.63733 0.37385 0.03821 1.00000
O10 O 0.86267 0.37385 0.53821 1.00000
O11 O 0.36267 0.62615 0.96179 1.00000
O12 O 0.13733 0.62615 0.46179 1.00000
O13 O 0.67997 0.84608 0.12678 1.00000
O14 O 0.82003 0.84608 0.62678 1.00000
O15 O 0.32003 0.15392 0.87322 1.00000
O16 O 0.17997 0.15392 0.37322 1.00000
O17 O 0.53498 0.48370 0.73346 1.00000
O18 O 0.96502 0.48370 0.23346 1.00000
O19 O 0.46502 0.51630 0.26654 1.00000
O20 O 0.03498 0.51630 0.76654 1.00000
