ZrCrP3PbO12
Alexandria ALEXAlex-ID: agm010953591 · 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
CrPO4 Zr4P6PbO24 Cr2P4Pb3O16
2024-08-24 23:48:39.175924
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010953591).
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 agm010953591
data_agm010953591
_cell_length_a 9.32895
_cell_length_b 9.32895
_cell_length_c 9.32895
_cell_angle_alpha 55.90763
_cell_angle_beta 55.90763
_cell_angle_gamma 55.90763
_cell_volume 519.64263
_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 0.14639 0.14639 0.14639 1.00000
Zr2 Zr 0.64639 0.64639 0.64639 1.00000
Cr1 Cr 0.34876 0.34876 0.34876 1.00000
Cr2 Cr 0.84876 0.84876 0.84876 1.00000
P1 P 0.04320 0.47308 0.73825 1.00000
P2 P 0.47308 0.73825 0.04320 1.00000
P3 P 0.73825 0.04320 0.47308 1.00000
P4 P 0.23825 0.97308 0.54320 1.00000
P5 P 0.54320 0.23825 0.97308 1.00000
P6 P 0.97308 0.54320 0.23825 1.00000
Pb1 Pb 0.98821 0.98821 0.98821 1.00000
Pb2 Pb 0.48821 0.48821 0.48821 1.00000
O1 O 0.14046 0.51725 0.25621 1.00000
O2 O 0.25621 0.14046 0.51725 1.00000
O3 O 0.51725 0.25621 0.14046 1.00000
O4 O 0.07764 0.29350 0.90813 1.00000
O5 O 0.21911 0.44707 0.56129 1.00000
O6 O 0.01725 0.64046 0.75621 1.00000
O7 O 0.29350 0.90813 0.07764 1.00000
O8 O 0.44707 0.56129 0.21911 1.00000
O9 O 0.56129 0.21911 0.44707 1.00000
O10 O 0.21934 0.99337 0.37872 1.00000
O11 O 0.06129 0.94707 0.71911 1.00000
O12 O 0.37872 0.21934 0.99337 1.00000
O13 O 0.64046 0.75621 0.01725 1.00000
O14 O 0.90813 0.07764 0.29350 1.00000
O15 O 0.75621 0.01725 0.64046 1.00000
O16 O 0.40813 0.79350 0.57764 1.00000
O17 O 0.57764 0.40813 0.79350 1.00000
O18 O 0.71911 0.06129 0.94707 1.00000
O19 O 0.99337 0.37872 0.21934 1.00000
O20 O 0.79350 0.57764 0.40813 1.00000
O21 O 0.94707 0.71911 0.06129 1.00000
O22 O 0.49337 0.71934 0.87872 1.00000
O23 O 0.71934 0.87872 0.49337 1.00000
O24 O 0.87872 0.49337 0.71934 1.00000
