BaTc2HgO8
Alexandria ALEXAlex-ID: agm004875440 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_759_spg164
Ba(TcO4)2 Hg
2023-01-07 17:02:17.455085
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875440).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004875440
data_agm004875440
_cell_length_a 6.56309
_cell_length_b 6.56309
_cell_length_c 7.94156
_cell_angle_alpha 86.58272
_cell_angle_beta 86.58272
_cell_angle_gamma 65.56282
_cell_volume 310.64739
_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 0.00000 0.00000 0.50000 1.00000
Tc1 Tc 0.65605 0.65605 0.24565 1.00000
Tc2 Tc 0.34395 0.34395 0.75435 1.00000
Hg1 Hg 0.00000 0.00000 0.00000 1.00000
O1 O 0.62756 0.22392 0.69155 1.00000
O2 O 0.68250 0.68250 0.02974 1.00000
O3 O 0.79511 0.79511 0.33880 1.00000
O4 O 0.20489 0.20489 0.66120 1.00000
O5 O 0.31750 0.31750 0.97026 1.00000
O6 O 0.22392 0.62756 0.69155 1.00000
O7 O 0.77608 0.37244 0.30845 1.00000
O8 O 0.37244 0.77608 0.30845 1.00000
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