Th3Te2As
Alexandria ALEXAlex-ID: agm005691023 · 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
AB2C3_5_spg15
Th2TeAs ThTe
2023-08-07 05:06:35.589780
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005691023).
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 agm005691023
data_agm005691023
_cell_length_a 7.60592
_cell_length_b 7.65797
_cell_length_c 7.59033
_cell_angle_alpha 80.53867
_cell_angle_beta 59.93203
_cell_angle_gamma 70.84709
_cell_volume 361.43364
_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
Th1 Th 0.56895 0.23253 0.35140 1.00000
Th2 Th 0.71762 0.78189 1.00000 1.00000
Th3 Th 0.43105 0.76747 0.64860 1.00000
Th4 Th 0.07964 0.76747 0.35140 1.00000
Th5 Th 0.92036 0.23253 0.64860 1.00000
Th6 Th 0.28238 0.21811 0.00000 1.00000
Te1 Te 0.00000 0.00000 0.00000 1.00000
Te2 Te 0.50000 0.50000 0.00000 1.00000
Te3 Te 0.84479 0.50000 0.31041 1.00000
Te4 Te 0.15521 0.50000 0.68959 1.00000
As1 As 0.32916 0.00000 0.34167 1.00000
As2 As 0.67084 1.00000 0.65833 1.00000
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