Na4In2Hg3
Alexandria ALEXAlex-ID: agm005650002 · 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
A2B3C4_1191_spg15
NaIn2 NaHg
2023-06-27 15:01:52.176633
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005650002).
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 agm005650002
data_agm005650002
_cell_length_a 10.24029
_cell_length_b 6.49284
_cell_length_c 9.16636
_cell_angle_alpha 110.74207
_cell_angle_beta 116.09657
_cell_angle_gamma 90.00023
_cell_volume 502.96700
_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 0.46315 0.81632 0.10064 1.00000
Na2 Na 0.03685 0.71568 0.89935 1.00000
Na3 Na 0.53685 0.18368 0.89936 1.00000
Na4 Na 0.96315 0.28432 0.10065 1.00000
Na5 Na 0.84489 0.63949 0.38960 1.00000
Na6 Na 0.65511 0.24989 0.61040 1.00000
Na7 Na 0.15511 0.36051 0.61040 1.00000
Na8 Na 0.34489 0.75011 0.38960 1.00000
In1 In 0.53923 0.39148 0.28935 1.00000
In2 In 0.96077 0.10212 0.71065 1.00000
In3 In 0.46077 0.60852 0.71065 1.00000
In4 In 0.03923 0.89788 0.28935 1.00000
Hg1 Hg 0.20450 0.86499 0.66749 1.00000
Hg2 Hg 0.29551 0.19749 0.33250 1.00000
Hg3 Hg 0.79550 0.13501 0.33251 1.00000
Hg4 Hg 0.70449 0.80251 0.66750 1.00000
Hg5 Hg 0.75000 0.63869 1.00000 1.00000
Hg6 Hg 0.25000 0.36131 0.00000 1.00000
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