Ca4Ac3Pb4
Alexandria ALEXAlex-ID: agm003379809 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B4C4_1_spg71
Ca2(AcPb)3 Ca2Pb
2022-02-09 01:32:46.495837
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003379809).
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
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# CIF generated by HEAS from Alexandria entry agm003379809
data_agm003379809
_cell_length_a 4.77632
_cell_length_b 9.46512
_cell_length_c 10.25065
_cell_angle_alpha 117.49582
_cell_angle_beta 103.47236
_cell_angle_gamma 90.00000
_cell_volume 396.63875
_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
Ca1 Ca 0.32695 0.13623 0.65391 1.00000
Ca2 Ca 0.67305 0.48232 0.34609 1.00000
Ca3 Ca 0.67305 0.86377 0.34609 1.00000
Ca4 Ca 0.32695 0.51768 0.65391 1.00000
Ac1 Ac 0.10529 0.10529 0.21058 1.00000
Ac2 Ac 0.89471 0.89471 0.78942 1.00000
Ac3 Ac 0.00000 0.50000 0.00000 1.00000
Pb1 Pb 0.24032 0.74032 0.48064 1.00000
Pb2 Pb 0.75968 0.25968 0.51936 1.00000
Pb3 Pb 0.50000 0.78331 1.00000 1.00000
Pb4 Pb 0.50000 0.21669 0.00000 1.00000
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