Na2CaPb6
Alexandria ALEXAlex-ID: agm005678007 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1438_spg15
NaPb3 CaPb3 NaPb
2023-07-08 21:13:05.718255
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005678007).
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 agm005678007
data_agm005678007
_cell_length_a 6.69942
_cell_length_b 10.38881
_cell_length_c 10.38881
_cell_angle_alpha 70.42031
_cell_angle_beta 62.71638
_cell_angle_gamma 62.71638
_cell_volume 563.92293
_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 0.49383 0.29038 0.32178 1.00000
Na2 Na 0.00617 0.67822 0.70962 1.00000
Na3 Na 0.50617 0.70962 0.67822 1.00000
Na4 Na 0.99383 0.32178 0.29038 1.00000
Ca1 Ca 0.25000 0.89658 0.10342 1.00000
Ca2 Ca 0.75000 0.10342 0.89658 1.00000
Pb1 Pb 0.51785 0.34162 0.62830 1.00000
Pb2 Pb 0.98215 0.37170 0.65838 1.00000
Pb3 Pb 0.48215 0.65838 0.37170 1.00000
Pb4 Pb 0.01785 0.62830 0.34162 1.00000
Pb5 Pb 0.14728 0.05113 0.56393 1.00000
Pb6 Pb 0.35272 0.43607 0.94887 1.00000
Pb7 Pb 0.85272 0.94887 0.43607 1.00000
Pb8 Pb 0.64728 0.56393 0.05113 1.00000
Pb9 Pb 0.02983 0.25174 0.98656 1.00000
Pb10 Pb 0.47017 0.01344 0.74826 1.00000
Pb11 Pb 0.97017 0.74826 0.01344 1.00000
Pb12 Pb 0.52983 0.98656 0.25174 1.00000
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