ZrCdP3WO12
Alexandria ALEXAlex-ID: agm010947764 · 空间群: R3c (#161)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3E12_11_spg161
Cd2P2O7 P3(WO6)2 Zr4Cd(PO4)6 W WO2
2024-12-19 13:52:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010947764).
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 agm010947764
data_agm010947764
_cell_length_a 9.10392
_cell_length_b 9.10392
_cell_length_c 9.10392
_cell_angle_alpha 58.64464
_cell_angle_beta 58.64464
_cell_angle_gamma 58.64464
_cell_volume 517.01496
_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
Zr1 Zr 0.14638 0.14638 0.14638 1.00000
Zr2 Zr 0.64638 0.64638 0.64638 1.00000
Cd1 Cd 0.99796 0.99796 0.99796 1.00000
Cd2 Cd 0.49796 0.49796 0.49796 1.00000
P1 P 0.45385 0.04604 0.75118 1.00000
P2 P 0.75118 0.45385 0.04604 1.00000
P3 P 0.04604 0.75118 0.45385 1.00000
P4 P 0.95385 0.25118 0.54604 1.00000
P5 P 0.25118 0.54604 0.95385 1.00000
P6 P 0.54604 0.95385 0.25118 1.00000
W1 W 0.35464 0.35464 0.35464 1.00000
W2 W 0.85464 0.85464 0.85464 1.00000
O1 O 0.50973 0.10153 0.30861 1.00000
O2 O 0.10153 0.30861 0.50973 1.00000
O3 O 0.26570 0.05841 0.91345 1.00000
O4 O 0.30861 0.50973 0.10153 1.00000
O5 O 0.60153 0.00973 0.80861 1.00000
O6 O 0.43108 0.23358 0.59303 1.00000
O7 O 0.91345 0.26570 0.05841 1.00000
O8 O 0.59303 0.43108 0.23358 1.00000
O9 O 0.99746 0.19366 0.39006 1.00000
O10 O 0.23358 0.59303 0.43108 1.00000
O11 O 0.93108 0.09303 0.73358 1.00000
O12 O 0.19366 0.39006 0.99746 1.00000
O13 O 0.80861 0.60153 0.00973 1.00000
O14 O 0.05841 0.91345 0.26570 1.00000
O15 O 0.76570 0.41345 0.55841 1.00000
O16 O 0.00973 0.80861 0.60153 1.00000
O17 O 0.41345 0.55841 0.76570 1.00000
O18 O 0.09303 0.73358 0.93108 1.00000
O19 O 0.55841 0.76570 0.41345 1.00000
O20 O 0.39006 0.99746 0.19366 1.00000
O21 O 0.69366 0.49746 0.89006 1.00000
O22 O 0.73358 0.93108 0.09303 1.00000
O23 O 0.89006 0.69366 0.49746 1.00000
O24 O 0.49746 0.89006 0.69366 1.00000
