BaPuHgTe3
Alexandria ALEXAlex-ID: agm005036775 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_406_spg11
Pu3Te4 BaTe Hg HgTe
2022-07-07 15:29:53.072802
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005036775).
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 agm005036775
data_agm005036775
_cell_length_a 4.58830
_cell_length_b 9.08270
_cell_length_c 10.34745
_cell_angle_alpha 107.96924
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 410.18772
_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 0.25000 0.22079 0.25259 1.00000
Ba2 Ba 0.75000 0.77921 0.74741 1.00000
Pu1 Pu 0.25000 0.67960 0.17402 1.00000
Pu2 Pu 0.75000 0.32040 0.82598 1.00000
Hg1 Hg 0.25000 0.10897 0.55617 1.00000
Hg2 Hg 0.75000 0.89103 0.44383 1.00000
Te1 Te 0.75000 0.90732 0.14822 1.00000
Te2 Te 0.25000 0.09268 0.85178 1.00000
Te3 Te 0.25000 0.65094 0.46783 1.00000
Te4 Te 0.75000 0.34906 0.53217 1.00000
Te5 Te 0.75000 0.43937 0.14024 1.00000
Te6 Te 0.25000 0.56063 0.85976 1.00000
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