CaAc3Pb
Alexandria ALEXAlex-ID: agm003723391 · 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
ABC3_389_spg8
CaAcPb Ac
2022-04-15 13:11:09.288413
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003723391).
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 agm003723391
data_agm003723391
_cell_length_a 4.61080
_cell_length_b 7.07791
_cell_length_c 14.54116
_cell_angle_alpha 68.26961
_cell_angle_beta 90.03073
_cell_angle_gamma 71.00756
_cell_volume 412.85194
_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 0.84408 0.88070 0.18608 1.00000
Ca2 Ca 0.84415 0.87996 0.87302 1.00000
Ac1 Ac 0.20242 0.16399 0.32834 1.00000
Ac2 Ac 0.52189 0.52426 0.09885 1.00000
Ac3 Ac 0.16626 0.23646 0.96025 1.00000
Ac4 Ac 0.71877 0.13034 0.56551 1.00000
Ac5 Ac 0.48582 0.59674 0.73070 1.00000
Ac6 Ac 0.96942 0.63045 0.49356 1.00000
Pb1 Pb 0.18771 0.19275 0.73076 1.00000
Pb2 Pb 0.50055 0.56790 0.32833 1.00000
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