BaCaAl9Cr2PbO20
Alexandria ALEXAlex-ID: agm010374652 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2E9F20_0_spg1
Ba3Al8Cr3O20 Al2PbO4 CaAl4O7 BaCrO4 Cr2O3 Al2O3
2025-01-21 10:31:13
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010374652).
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 agm010374652
data_agm010374652
_cell_length_a 5.06515
_cell_length_b 9.65720
_cell_length_c 9.64816
_cell_angle_alpha 72.65235
_cell_angle_beta 75.23389
_cell_angle_gamma 75.23282
_cell_volume 427.33673
_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
Ba1 Ba 0.99521 0.00526 0.99741 1.00000
Ca1 Ca 0.20826 0.72774 0.73035 1.00000
Al1 Al 0.37574 0.00737 0.28558 1.00000
Al2 Al 0.36747 0.28568 0.01325 1.00000
Al3 Al 0.63378 0.98536 0.71256 1.00000
Al4 Al 0.62738 0.71264 0.99105 1.00000
Al5 Al 0.90331 0.84808 0.42509 1.00000
Al6 Al 0.89625 0.42741 0.85255 1.00000
Al7 Al 0.10565 0.14415 0.57550 1.00000
Al8 Al 0.10003 0.57717 0.14869 1.00000
Al9 Al 0.49925 0.63752 0.36568 1.00000
Cr1 Cr 0.00089 0.50355 0.49885 1.00000
Cr2 Cr 0.49857 0.36998 0.63329 1.00000
Pb1 Pb 0.76976 0.27557 0.27855 1.00000
O1 O 0.86818 0.87475 0.60139 1.00000
O2 O 0.86558 0.60160 0.88162 1.00000
O3 O 0.14410 0.11960 0.39760 1.00000
O4 O 0.13917 0.39764 0.12674 1.00000
O5 O 0.22990 0.31005 0.55063 1.00000
O6 O 0.24032 0.55820 0.30837 1.00000
O7 O 0.75595 0.69134 0.44739 1.00000
O8 O 0.76250 0.45748 0.68956 1.00000
O9 O 0.28780 0.99655 0.69723 1.00000
O10 O 0.28129 0.69844 0.99920 1.00000
O11 O 0.72566 0.98728 0.29661 1.00000
O12 O 0.71576 0.29973 0.98993 1.00000
O13 O 0.74405 0.16022 0.66398 1.00000
O14 O 0.73265 0.66280 0.16874 1.00000
O15 O 0.26862 0.83107 0.33734 1.00000
O16 O 0.25468 0.33553 0.83976 1.00000
O17 O 0.72899 0.43904 0.42933 1.00000
O18 O 0.26840 0.57497 0.56632 1.00000
O19 O 0.66657 0.89495 0.89682 1.00000
O20 O 0.33830 0.10127 0.10305 1.00000
