Ba6MgHg2
Alexandria ALEXAlex-ID: agm005764366 · 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_798_spg71
Ba2Hg BaMg2 Ba
2023-07-08 16:59:39.552991
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005764366).
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 agm005764366
data_agm005764366
_cell_length_a 10.37962
_cell_length_b 10.37962
_cell_length_c 10.37962
_cell_angle_alpha 104.04968
_cell_angle_beta 110.73104
_cell_angle_gamma 113.78184
_cell_volume 854.46102
_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 0.53818 0.71532 0.82285 1.00000
Ba2 Ba 0.46182 0.28468 0.17715 1.00000
Ba3 Ba 0.10753 0.28468 0.82285 1.00000
Ba4 Ba 0.89247 0.71532 0.17715 1.00000
Ba5 Ba 0.81298 0.75812 0.57110 1.00000
Ba6 Ba 0.18702 0.24188 0.42890 1.00000
Ba7 Ba 0.18702 0.75812 0.94514 1.00000
Ba8 Ba 0.81298 0.24188 0.05486 1.00000
Ba9 Ba 0.69202 0.35472 0.66270 1.00000
Ba10 Ba 0.30798 0.64528 0.33730 1.00000
Ba11 Ba 0.30798 0.97067 0.66270 1.00000
Ba12 Ba 0.69202 0.02933 0.33730 1.00000
Mg1 Mg 0.00000 0.50000 0.50000 1.00000
Mg2 Mg 0.00000 0.00000 0.00000 1.00000
Hg1 Hg 0.50000 0.37034 0.87034 1.00000
Hg2 Hg 0.50000 0.62966 0.12966 1.00000
Hg3 Hg 0.67559 1.00000 0.67559 1.00000
Hg4 Hg 0.32441 0.00000 0.32441 1.00000
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