CuSb2Pb8Br5O9
Alexandria ALEXAlex-ID: agm010918892 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5D8E9_2_spg12
Pb3(BrO)2 SbPbBrO2 Pb13(Br3O5)2 Cu Sb2PbO6
2024-12-01 12:42:17.439961
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010918892).
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 agm010918892
data_agm010918892
_cell_length_a 12.69531
_cell_length_b 12.69531
_cell_length_c 7.85415
_cell_angle_alpha 80.95905
_cell_angle_beta 99.04095
_cell_angle_gamma 69.11961
_cell_volume 1136.44187
_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
Cu1 Cu 0.43627 0.43627 0.50000 1.00000
Cu2 Cu 0.56373 0.56373 0.50000 1.00000
Sb1 Sb 0.21622 0.55374 0.41782 1.00000
Sb2 Sb 0.55374 0.21622 0.58218 1.00000
Sb3 Sb 0.78378 0.44626 0.58218 1.00000
Sb4 Sb 0.44626 0.78378 0.41782 1.00000
Pb1 Pb 0.56985 0.23716 0.07400 1.00000
Pb2 Pb 0.14699 0.85301 0.58067 1.00000
Pb3 Pb 0.04617 0.34831 0.42088 1.00000
Pb4 Pb 0.05282 0.36461 0.92567 1.00000
Pb5 Pb 0.43015 0.76284 0.92600 1.00000
Pb6 Pb 0.85301 0.14699 0.41933 1.00000
Pb7 Pb 0.85268 0.14732 0.92811 1.00000
Pb8 Pb 0.23716 0.56985 0.92600 1.00000
Pb9 Pb 0.76284 0.43015 0.07400 1.00000
Pb10 Pb 0.63539 0.94718 0.92567 1.00000
Pb11 Pb 0.14732 0.85268 0.07189 1.00000
Pb12 Pb 0.95383 0.65169 0.57912 1.00000
Pb13 Pb 0.34831 0.04617 0.57912 1.00000
Pb14 Pb 0.36461 0.05282 0.07433 1.00000
Pb15 Pb 0.94718 0.63539 0.07433 1.00000
Pb16 Pb 0.65169 0.95383 0.42088 1.00000
Br1 Br 0.28055 0.30608 0.23513 1.00000
Br2 Br 0.69392 0.71945 0.23513 1.00000
Br3 Br 0.87651 0.92697 0.23233 1.00000
Br4 Br 0.71945 0.69392 0.76487 1.00000
Br5 Br 0.30608 0.28055 0.76487 1.00000
Br6 Br 0.49999 0.50001 0.76563 1.00000
Br7 Br 0.50001 0.49999 0.23437 1.00000
Br8 Br 0.12349 0.07303 0.76767 1.00000
Br9 Br 0.92697 0.87651 0.76767 1.00000
Br10 Br 0.07303 0.12349 0.23233 1.00000
O1 O 0.23509 0.76491 0.87064 1.00000
O2 O 0.34474 0.83389 0.17617 1.00000
O3 O 0.07067 0.52893 0.39195 1.00000
O4 O 0.65875 0.16333 0.42253 1.00000
O5 O 0.44302 0.94523 0.87284 1.00000
O6 O 0.47107 0.92933 0.39195 1.00000
O7 O 0.05477 0.55698 0.87284 1.00000
O8 O 0.34125 0.83667 0.57747 1.00000
O9 O 0.52893 0.07067 0.60805 1.00000
O10 O 0.16333 0.65875 0.57747 1.00000
O11 O 0.16611 0.65526 0.17617 1.00000
O12 O 0.92933 0.47107 0.60805 1.00000
O13 O 0.94523 0.44302 0.12716 1.00000
O14 O 0.65526 0.16611 0.82383 1.00000
O15 O 0.76491 0.23509 0.12936 1.00000
O16 O 0.83667 0.34125 0.42253 1.00000
O17 O 0.55698 0.05477 0.12716 1.00000
O18 O 0.83389 0.34474 0.82383 1.00000
