ZnP2PdO7
Alexandria ALEXAlex-ID: agm005234850 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_187_spg62
Zn(PO3)2 PdO
2024-10-08 02:43:03
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234850).
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 agm005234850
data_agm005234850
_cell_length_a 5.90903
_cell_length_b 12.44035
_cell_length_c 6.91188
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 508.09503
_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 0.75000 0.75015 0.25006 1.00000
Zn2 Zn 0.25000 0.24985 0.74994 1.00000
Zn3 Zn 0.25000 0.74985 0.75006 1.00000
Zn4 Zn 0.75000 0.25015 0.24994 1.00000
P1 P 0.75000 0.88409 0.67032 1.00000
P2 P 0.25000 0.11591 0.32968 1.00000
P3 P 0.25000 0.61591 0.17032 1.00000
P4 P 0.75000 0.38409 0.82968 1.00000
P5 P 0.75000 0.61570 0.83002 1.00000
P6 P 0.25000 0.38430 0.16998 1.00000
P7 P 0.25000 0.88430 0.33002 1.00000
P8 P 0.75000 0.11570 0.66998 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
Pd2 Pd 0.00000 0.50000 0.50000 1.00000
Pd3 Pd 0.50000 0.00000 0.00000 1.00000
Pd4 Pd 0.50000 0.50000 0.50000 1.00000
O1 O 0.75000 0.70153 0.98164 1.00000
O2 O 0.25000 0.29847 0.01836 1.00000
O3 O 0.25000 0.79847 0.48164 1.00000
O4 O 0.75000 0.20153 0.51836 1.00000
O5 O 0.75000 0.99984 0.56331 1.00000
O6 O 0.25000 0.00016 0.43669 1.00000
O7 O 0.25000 0.50016 0.06331 1.00000
O8 O 0.75000 0.49984 0.93669 1.00000
O9 O 0.75000 0.79816 0.51884 1.00000
O10 O 0.25000 0.20184 0.48116 1.00000
O11 O 0.25000 0.70184 0.01884 1.00000
O12 O 0.75000 0.29816 0.98116 1.00000
O13 O 0.97114 0.61916 0.70651 1.00000
O14 O 0.02886 0.38084 0.29349 1.00000
O15 O 0.02886 0.88084 0.20651 1.00000
O16 O 0.47114 0.38084 0.29349 1.00000
O17 O 0.97114 0.11916 0.79349 1.00000
O18 O 0.52886 0.61916 0.70651 1.00000
O19 O 0.52886 0.11916 0.79349 1.00000
O20 O 0.47114 0.88084 0.20651 1.00000
O21 O 0.97108 0.88067 0.79387 1.00000
O22 O 0.02892 0.11933 0.20613 1.00000
O23 O 0.02892 0.61933 0.29387 1.00000
O24 O 0.47108 0.11933 0.20613 1.00000
O25 O 0.97108 0.38067 0.70613 1.00000
O26 O 0.52892 0.88067 0.79387 1.00000
O27 O 0.52892 0.38067 0.70613 1.00000
O28 O 0.47108 0.61933 0.29387 1.00000
