Pa2Te3H
Alexandria ALEXAlex-ID: agm005746151 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3_315_spg62
Pa2Te3H
2023-07-10 05:39:41.675683
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005746151).
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 agm005746151
data_agm005746151
_cell_length_a 4.10380
_cell_length_b 12.27202
_cell_length_c 11.90930
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 599.77477
_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
Pa1 Pa 0.25000 0.68012 0.45314 1.00000
Pa2 Pa 0.75000 0.31988 0.54686 1.00000
Pa3 Pa 0.75000 0.18012 0.04686 1.00000
Pa4 Pa 0.25000 0.81988 0.95314 1.00000
Pa5 Pa 0.25000 0.01829 0.29298 1.00000
Pa6 Pa 0.75000 0.98171 0.70702 1.00000
Pa7 Pa 0.75000 0.51829 0.20702 1.00000
Pa8 Pa 0.25000 0.48171 0.79298 1.00000
Te1 Te 0.25000 0.37912 0.05693 1.00000
Te2 Te 0.75000 0.62088 0.94307 1.00000
Te3 Te 0.75000 0.87912 0.44307 1.00000
Te4 Te 0.25000 0.12088 0.55693 1.00000
Te5 Te 0.25000 0.70756 0.19855 1.00000
Te6 Te 0.75000 0.29244 0.80145 1.00000
Te7 Te 0.75000 0.20756 0.30145 1.00000
Te8 Te 0.25000 0.79244 0.69855 1.00000
Te9 Te 0.25000 0.43605 0.38391 1.00000
Te10 Te 0.75000 0.56395 0.61609 1.00000
Te11 Te 0.75000 0.93605 0.11609 1.00000
Te12 Te 0.25000 0.06395 0.88391 1.00000
H1 H 0.25000 0.12618 0.12986 1.00000
H2 H 0.75000 0.87382 0.87014 1.00000
H3 H 0.75000 0.62618 0.37014 1.00000
H4 H 0.25000 0.37382 0.62986 1.00000
