Pr3TeAs2
Alexandria ALEXAlex-ID: agm034758426 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_2988_spg70
Pr3TeAs2
2025-04-15 04:02:25
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm034758426).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm034758426
data_agm034758426
_cell_length_a 14.51719
_cell_length_b 13.84057
_cell_length_c 7.60329
_cell_angle_alpha 79.42581
_cell_angle_beta 69.58680
_cell_angle_gamma 30.98739
_cell_volume 715.71202
_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
Pr1 Pr 0.67103 0.16963 0.81099 1.00000
Pr2 Pr 0.16963 0.67103 0.34834 1.00000
Pr3 Pr 0.57897 0.08037 0.43901 1.00000
Pr4 Pr 0.08037 0.57897 0.90166 1.00000
Pr5 Pr 0.51775 0.98225 0.98225 1.00000
Pr6 Pr 0.98225 0.51775 0.51775 1.00000
Pr7 Pr 0.90166 0.43901 0.08037 1.00000
Pr8 Pr 0.43901 0.90166 0.57897 1.00000
Pr9 Pr 0.34834 0.81099 0.16963 1.00000
Pr10 Pr 0.81099 0.34834 0.67103 1.00000
Pr11 Pr 0.73225 0.26775 0.26775 1.00000
Pr12 Pr 0.26775 0.73225 0.73225 1.00000
Te1 Te 0.91656 0.91656 0.08344 1.00000
Te2 Te 0.33344 0.33344 0.16656 1.00000
Te3 Te 0.16656 0.16656 0.33344 1.00000
Te4 Te 0.08344 0.08344 0.91656 1.00000
As1 As 0.00183 0.00183 0.49817 1.00000
As2 As 0.41508 0.41508 0.58492 1.00000
As3 As 0.83492 0.83492 0.66508 1.00000
As4 As 0.24817 0.24817 0.75183 1.00000
As5 As 0.75183 0.75183 0.24817 1.00000
As6 As 0.66508 0.66508 0.83492 1.00000
As7 As 0.58492 0.58492 0.41508 1.00000
As8 As 0.49817 0.49817 0.00183 1.00000
