Ca(PmPb)4
Alexandria ALEXAlex-ID: agm003594885 · 空间群: P4_2/n (#86)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_177_spg86
Pm5Pb4 Ca3(PmPb2)2
2022-04-04 16:05:55.241257
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003594885).
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 agm003594885
data_agm003594885
_cell_length_a 6.39617
_cell_length_b 10.10832
_cell_length_c 10.10832
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 653.54866
_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 0.00000 0.00000 0.00000 1.00000
Ca2 Ca 0.50000 0.50000 0.50000 1.00000
Pm1 Pm 0.38637 0.33377 0.90214 1.00000
Pm2 Pm 0.88637 0.59786 0.83377 1.00000
Pm3 Pm 0.38637 0.66623 0.09786 1.00000
Pm4 Pm 0.11363 0.16623 0.59786 1.00000
Pm5 Pm 0.61363 0.90214 0.66623 1.00000
Pm6 Pm 0.11363 0.83377 0.40214 1.00000
Pm7 Pm 0.88637 0.40214 0.16623 1.00000
Pm8 Pm 0.61363 0.09786 0.33377 1.00000
Pb1 Pb 0.60879 0.77892 0.37279 1.00000
Pb2 Pb 0.60879 0.22108 0.62721 1.00000
Pb3 Pb 0.10879 0.87279 0.72108 1.00000
Pb4 Pb 0.89121 0.27892 0.87279 1.00000
Pb5 Pb 0.89121 0.72108 0.12721 1.00000
Pb6 Pb 0.39121 0.37279 0.22108 1.00000
Pb7 Pb 0.39121 0.62721 0.77892 1.00000
Pb8 Pb 0.10879 0.12721 0.27892 1.00000
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