Sc7Pb4C
Alexandria ALEXAlex-ID: agm003667083 · 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
Sc6Pb5 Sc4Pb2C Sc5Pb3
2022-04-08 16:30:15.150176
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003667083).
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}
}
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# CIF generated by HEAS from Alexandria entry agm003667083
data_agm003667083
_cell_length_a 4.72099
_cell_length_b 8.79847
_cell_length_c 8.10350
_cell_angle_alpha 78.88255
_cell_angle_beta 73.06459
_cell_angle_gamma 74.43777
_cell_volume 307.78671
_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
Sc1 Sc 0.77154 0.86760 0.58931 1.00000
Sc2 Sc 0.22846 0.13240 0.41069 1.00000
Sc3 Sc 0.06017 0.76118 0.11848 1.00000
Sc4 Sc 0.93983 0.23882 0.88152 1.00000
Sc5 Sc 0.36684 0.54343 0.72288 1.00000
Sc6 Sc 0.50000 0.00000 0.00000 1.00000
Sc7 Sc 0.63316 0.45657 0.27712 1.00000
Pb1 Pb 0.58480 0.21933 0.61106 1.00000
Pb2 Pb 0.41520 0.78067 0.38894 1.00000
Pb3 Pb 0.72261 0.65009 0.90468 1.00000
Pb4 Pb 0.27739 0.34991 0.09532 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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