BeTc2PbO8
Alexandria ALEXAlex-ID: agm004875211 · 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_38_spg12
Tc2PbO8 TcO2 BeO PbO
2022-08-10 12:01:23.130678
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875211).
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 agm004875211
data_agm004875211
_cell_length_a 5.05898
_cell_length_b 6.16481
_cell_length_c 7.06742
_cell_angle_alpha 61.36919
_cell_angle_beta 69.02816
_cell_angle_gamma 65.77560
_cell_volume 172.81002
_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
Be1 Be 0.00000 0.00000 0.00000 1.00000
Tc1 Tc 0.30673 0.22775 0.15880 1.00000
Tc2 Tc 0.69327 0.77225 0.84120 1.00000
Pb1 Pb 0.50000 0.50000 0.50000 1.00000
O1 O 0.86003 0.64443 0.63550 1.00000
O2 O 0.68332 0.52265 0.11070 1.00000
O3 O 0.13997 0.35557 0.36450 1.00000
O4 O 0.31668 0.47735 0.88930 1.00000
O5 O 0.67210 0.00315 0.18789 1.00000
O6 O 0.32790 0.99685 0.81211 1.00000
O7 O 0.13685 0.00315 0.18789 1.00000
O8 O 0.86315 0.99685 0.81211 1.00000
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