NaCaPb
Alexandria ALEXAlex-ID: agm003609147 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_820_spg12
CaPb Na15Pb4 Ca2Pb
2022-03-07 23:39:01.229013
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003609147).
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 agm003609147
data_agm003609147
_cell_length_a 3.84482
_cell_length_b 5.37048
_cell_length_c 10.48090
_cell_angle_alpha 59.24562
_cell_angle_beta 100.87796
_cell_angle_gamma 89.99196
_cell_volume 181.43670
_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
Na1 Na 0.05374 0.23007 0.38198 1.00000
Na2 Na 0.56915 0.70105 0.41080 1.00000
Ca1 Ca 0.37536 0.58370 0.02981 1.00000
Ca2 Ca 0.24804 0.34938 0.76306 1.00000
Pb1 Pb 0.91760 0.00538 0.10831 1.00000
Pb2 Pb 0.70578 0.92754 0.68468 1.00000
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