ZnCdTe2
Alexandria ALEXAlex-ID: agm003153003 · 空间群: P4_2/nmc (#137)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1384_spg137
CdTe ZnTe
2015-09-22 12:38:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003153003).
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 agm003153003
data_agm003153003
_cell_length_a 6.37371
_cell_length_b 12.79966
_cell_length_c 6.37318
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 519.93294
_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
Zn1 Zn 0.24998 0.00001 0.93740 1.00000
Zn2 Zn 0.75002 0.99999 0.43740 1.00000
Zn3 Zn 0.25002 0.50001 0.43740 1.00000
Zn4 Zn 0.74998 0.49999 0.93740 1.00000
Te1 Te 0.50057 0.86457 0.18773 1.00000
Te2 Te 0.49943 0.13543 0.68773 1.00000
Te3 Te 0.99943 0.36457 0.68773 1.00000
Te4 Te 0.00057 0.63543 0.18773 1.00000
Te5 Te 0.00055 0.86460 0.68777 1.00000
Te6 Te 0.99945 0.13540 0.18777 1.00000
Te7 Te 0.49945 0.36460 0.18777 1.00000
Te8 Te 0.50055 0.63540 0.68777 1.00000
Cd1 Cd 0.25004 0.49999 0.93690 1.00000
Cd2 Cd 0.74996 0.50001 0.43690 1.00000
Cd3 Cd 0.24996 0.99999 0.43690 1.00000
Cd4 Cd 0.75004 0.00001 0.93690 1.00000
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