Na6Hg2Bi
Alexandria ALEXAlex-ID: agm003501587 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_712_spg71
Na3Hg2 Na3Bi
2022-02-28 16:32:56.153557
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003501587).
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 agm003501587
data_agm003501587
_cell_length_a 8.96641
_cell_length_b 8.96641
_cell_length_c 8.96641
_cell_angle_alpha 103.31831
_cell_angle_beta 115.29892
_cell_angle_gamma 110.01697
_cell_volume 548.87932
_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 0.53269 0.71836 0.81433 1.00000
Na2 Na 0.46731 0.28164 0.18567 1.00000
Na3 Na 0.09597 0.28164 0.81433 1.00000
Na4 Na 0.90403 0.71836 0.18567 1.00000
Na5 Na 0.81003 0.74998 0.56001 1.00000
Na6 Na 0.18997 0.25002 0.43999 1.00000
Na7 Na 0.18997 0.74998 0.93995 1.00000
Na8 Na 0.81003 0.25002 0.06005 1.00000
Na9 Na 0.71824 0.38610 0.66786 1.00000
Na10 Na 0.28176 0.61390 0.33214 1.00000
Na11 Na 0.28176 0.94962 0.66786 1.00000
Na12 Na 0.71824 0.05038 0.33214 1.00000
Hg1 Hg 0.50000 0.36420 0.86420 1.00000
Hg2 Hg 0.50000 0.63580 0.13580 1.00000
Hg3 Hg 0.65557 0.00000 0.65557 1.00000
Hg4 Hg 0.34443 1.00000 0.34443 1.00000
Bi1 Bi 0.00000 0.50000 0.50000 1.00000
Bi2 Bi 0.00000 0.00000 0.00000 1.00000
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