Pa3Tc
Alexandria ALEXAlex-ID: agm005543476 · 空间群: P4_2/n (#86)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_281_spg86
Pa3Tc
2023-05-29 03:12:35.677180
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005543476).
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 agm005543476
data_agm005543476
_cell_length_a 5.57263
_cell_length_b 11.49337
_cell_length_c 11.50035
_cell_angle_alpha 90.00474
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 736.57817
_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 0.97493 0.29023 0.83660 1.00000
Pa2 Pa 0.97493 0.70977 0.16340 1.00000
Pa3 Pa 0.47472 0.66320 0.79013 1.00000
Pa4 Pa 0.47472 0.33680 0.20987 1.00000
Pa5 Pa 0.52507 0.20977 0.66340 1.00000
Pa6 Pa 0.52507 0.79023 0.33660 1.00000
Pa7 Pa 0.02528 0.83680 0.70987 1.00000
Pa8 Pa 0.02528 0.16320 0.29013 1.00000
Pa9 Pa 0.52224 0.38428 0.91745 1.00000
Pa10 Pa 0.52224 0.61572 0.08255 1.00000
Pa11 Pa 0.02246 0.58269 0.88443 1.00000
Pa12 Pa 0.02246 0.41731 0.11557 1.00000
Pa13 Pa 0.97776 0.11572 0.58255 1.00000
Pa14 Pa 0.97776 0.88428 0.41745 1.00000
Pa15 Pa 0.47754 0.91731 0.61557 1.00000
Pa16 Pa 0.47754 0.08269 0.38443 1.00000
Pa17 Pa 0.75022 0.05643 0.86338 1.00000
Pa18 Pa 0.75022 0.94357 0.13662 1.00000
Pa19 Pa 0.24939 0.63669 0.55645 1.00000
Pa20 Pa 0.24939 0.36331 0.44355 1.00000
Pa21 Pa 0.74978 0.44357 0.63662 1.00000
Pa22 Pa 0.74978 0.55643 0.36338 1.00000
Pa23 Pa 0.25061 0.86331 0.94355 1.00000
Pa24 Pa 0.25061 0.13669 0.05645 1.00000
Tc1 Tc 0.74938 0.81117 0.92410 1.00000
Tc2 Tc 0.74938 0.18883 0.07590 1.00000
Tc3 Tc 0.24880 0.57598 0.31140 1.00000
Tc4 Tc 0.24880 0.42402 0.68860 1.00000
Tc5 Tc 0.75062 0.68883 0.57590 1.00000
Tc6 Tc 0.75062 0.31117 0.42410 1.00000
Tc7 Tc 0.25120 0.92402 0.18860 1.00000
Tc8 Tc 0.25120 0.07598 0.81140 1.00000
