Na2Tl2HgPb
Alexandria ALEXAlex-ID: agm004746983 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_356_spg11
Na4Hg7 NaHg NaTl2 NaTlPb2
2022-07-11 11:18:33.240069
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004746983).
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 agm004746983
data_agm004746983
_cell_length_a 6.71948
_cell_length_b 7.84879
_cell_length_c 6.82705
_cell_angle_alpha 101.28129
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 353.10088
_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 0.25000 0.32415 0.57716 1.00000
Na2 Na 0.25000 0.68581 0.94163 1.00000
Na3 Na 0.75000 0.67585 0.42284 1.00000
Na4 Na 0.75000 0.31419 0.05837 1.00000
Tl1 Tl 0.50277 0.00228 0.25600 1.00000
Tl2 Tl 0.99723 0.00228 0.25600 1.00000
Tl3 Tl 0.00277 0.99772 0.74400 1.00000
Tl4 Tl 0.49723 0.99772 0.74400 1.00000
Hg1 Hg 0.75000 0.32048 0.57870 1.00000
Hg2 Hg 0.25000 0.67952 0.42130 1.00000
Pb1 Pb 0.25000 0.30011 0.08019 1.00000
Pb2 Pb 0.75000 0.69989 0.91981 1.00000
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