BaCaZn2In9PbO20
Alexandria ALEXAlex-ID: agm010373333 · 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
BaO4 Ba2Pb3O8 CaIn2O4 BaPbO3 ZnO In2O3
2024-06-24 11:36:03.447012
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010373333).
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 agm010373333
data_agm010373333
_cell_length_a 5.80197
_cell_length_b 9.48017
_cell_length_c 10.55979
_cell_angle_alpha 77.36593
_cell_angle_beta 78.98523
_cell_angle_gamma 77.99499
_cell_volume 547.88236
_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 0.99505 0.97676 0.02625 1.00000
Ca1 Ca 0.90745 0.24315 0.22901 1.00000
Zn1 Zn 0.98791 0.52217 0.55644 1.00000
Zn2 Zn 0.46350 0.36301 0.65707 1.00000
In1 In 0.56632 0.73331 0.01034 1.00000
In2 In 0.52012 0.01766 0.73780 1.00000
In3 In 0.43038 0.21882 0.99235 1.00000
In4 In 0.41231 0.00357 0.31829 1.00000
In5 In 0.08940 0.56831 0.13275 1.00000
In6 In 0.01995 0.18682 0.59500 1.00000
In7 In 0.95504 0.39941 0.86703 1.00000
In8 In 0.94138 0.88467 0.44389 1.00000
In9 In 0.59978 0.63752 0.32566 1.00000
Pb1 Pb 0.09260 0.74812 0.76320 1.00000
O1 O 0.13919 0.38993 0.03753 1.00000
O2 O 0.09271 0.09236 0.42362 1.00000
O3 O 0.82041 0.62334 0.88237 1.00000
O4 O 0.81205 0.86414 0.64904 1.00000
O5 O 0.79705 0.38347 0.69373 1.00000
O6 O 0.82171 0.68394 0.45298 1.00000
O7 O 0.39483 0.61028 0.18211 1.00000
O8 O 0.23747 0.35296 0.53112 1.00000
O9 O 0.75696 0.25353 0.01318 1.00000
O10 O 0.75971 0.02118 0.29231 1.00000
O11 O 0.23628 0.72700 0.94160 1.00000
O12 O 0.17971 0.98495 0.72140 1.00000
O13 O 0.28497 0.23711 0.81983 1.00000
O14 O 0.31665 0.79676 0.39728 1.00000
O15 O 0.79567 0.74788 0.14634 1.00000
O16 O 0.65756 0.17988 0.59581 1.00000
O17 O 0.20515 0.54826 0.68604 1.00000
O18 O 0.86591 0.45407 0.29925 1.00000
O19 O 0.25740 0.08527 0.14991 1.00000
O20 O 0.58744 0.96040 0.92948 1.00000
