Th2PaAs3
Alexandria ALEXAlex-ID: agm005655060 · 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_36_spg70
PaAs ThAs
2023-08-07 04:56:44.689504
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005655060).
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 agm005655060
data_agm005655060
_cell_length_a 7.27307
_cell_length_b 7.27307
_cell_length_c 13.28239
_cell_angle_alpha 100.50196
_cell_angle_beta 100.50196
_cell_angle_gamma 109.52783
_cell_volume 628.27840
_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 0.99856 0.49856 0.99712 1.00000
Th2 Th 0.41797 0.41797 0.83595 1.00000
Th3 Th 0.83203 0.33203 0.66405 1.00000
Th4 Th 0.25144 0.25144 0.50288 1.00000
Th5 Th 0.74856 0.74856 0.49712 1.00000
Th6 Th 0.66797 0.16797 0.33595 1.00000
Th7 Th 0.58203 0.58203 0.16405 1.00000
Th8 Th 0.50144 0.00144 0.00288 1.00000
Pa1 Pa 0.91665 0.91665 0.83331 1.00000
Pa2 Pa 0.33335 0.83335 0.66669 1.00000
Pa3 Pa 0.16665 0.66665 0.33331 1.00000
Pa4 Pa 0.08335 0.08335 0.16669 1.00000
As1 As 0.16589 0.67426 0.82987 1.00000
As2 As 0.66398 0.15561 0.82987 1.00000
As3 As 0.08411 0.07574 0.67013 1.00000
As4 As 0.58602 0.59439 0.67013 1.00000
As5 As 0.01032 0.51032 0.50000 1.00000
As6 As 0.48968 0.98968 0.50000 1.00000
As7 As 0.40561 0.41398 0.32987 1.00000
As8 As 0.92426 0.91589 0.32987 1.00000
As9 As 0.84439 0.33602 0.17013 1.00000
As10 As 0.32574 0.83411 0.17013 1.00000
As11 As 0.23968 0.23968 1.00000 1.00000
As12 As 0.76032 0.76032 0.00000 1.00000
