Ca5Tl2Pb5
Alexandria ALEXAlex-ID: agm005652669 · 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
A2B5C5_18_spg12
Ca3TlPb2 Ca2TlPb5 CaTl2Pb
2023-06-18 21:34:00.314287
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005652669).
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 agm005652669
data_agm005652669
_cell_length_a 4.97356
_cell_length_b 9.23156
_cell_length_c 8.94330
_cell_angle_alpha 72.06528
_cell_angle_beta 73.85550
_cell_angle_gamma 74.37273
_cell_volume 367.59666
_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 0.50000 0.50000 0.50000 1.00000
Ca2 Ca 0.39887 0.27446 0.92780 1.00000
Ca3 Ca 0.33176 0.99951 0.33697 1.00000
Ca4 Ca 0.66824 0.00049 0.66303 1.00000
Ca5 Ca 0.60113 0.72554 0.07220 1.00000
Tl1 Tl 0.83968 0.51805 0.80260 1.00000
Tl2 Tl 0.16032 0.48195 0.19740 1.00000
Pb1 Pb 0.93495 0.75389 0.37621 1.00000
Pb2 Pb 0.24683 0.74564 0.76069 1.00000
Pb3 Pb 0.75317 0.25436 0.23931 1.00000
Pb4 Pb 0.06505 0.24611 0.62379 1.00000
Pb5 Pb 0.00000 0.00000 0.00000 1.00000
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