Pr7Pb4C
Alexandria ALEXAlex-ID: agm003667090 · 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
AB4C7_98_spg12
Pr4Pb3 Pr3PbC
2022-04-08 16:24:40.775691
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003667090).
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 agm003667090
data_agm003667090
_cell_length_a 5.34220
_cell_length_b 9.87356
_cell_length_c 8.70340
_cell_angle_alpha 76.41890
_cell_angle_beta 72.12730
_cell_angle_gamma 74.30416
_cell_volume 414.81530
_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
Pr1 Pr 0.78626 0.86843 0.55905 1.00000
Pr2 Pr 0.21374 0.13157 0.44095 1.00000
Pr3 Pr 0.06674 0.75409 0.11242 1.00000
Pr4 Pr 0.93326 0.24591 0.88758 1.00000
Pr5 Pr 0.36125 0.53746 0.74004 1.00000
Pr6 Pr 0.50000 0.00000 0.00000 1.00000
Pr7 Pr 0.63875 0.46254 0.25996 1.00000
Pb1 Pb 0.57921 0.22518 0.61639 1.00000
Pb2 Pb 0.42079 0.77482 0.38361 1.00000
Pb3 Pb 0.72372 0.65913 0.89342 1.00000
Pb4 Pb 0.27628 0.34087 0.10658 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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