Ba2CaTl6Pd
Alexandria ALEXAlex-ID: agm004932905 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_241_spg139
BaTl3 BaTl2 CaTlPd
2023-01-10 10:07:12.066673
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004932905).
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 agm004932905
data_agm004932905
_cell_length_a 7.99187
_cell_length_b 7.99188
_cell_length_c 7.99186
_cell_angle_alpha 60.00015
_cell_angle_beta 60.00017
_cell_angle_gamma 90.00045
_cell_volume 360.93633
_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
Ba1 Ba 0.25000 0.75000 0.50000 1.00000
Ba2 Ba 0.75000 0.25000 0.50000 1.00000
Ca1 Ca 0.50000 0.50000 0.00000 1.00000
Tl1 Tl 0.23861 0.76139 0.00000 1.00000
Tl2 Tl 0.76138 0.76138 1.00000 1.00000
Tl3 Tl 0.23862 0.23862 0.52277 1.00000
Tl4 Tl 0.76139 0.23861 1.00000 1.00000
Tl5 Tl 0.23862 0.23862 0.00000 1.00000
Tl6 Tl 0.76138 0.76138 0.47723 1.00000
Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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