Pa2VTcN5
Alexandria ALEXAlex-ID: agm005164050 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_211_spg36
Tc2N Pa7N12 VN TcN
2023-01-17 01:11:35.383054
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005164050).
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 agm005164050
data_agm005164050
_cell_length_a 3.36147
_cell_length_b 6.71946
_cell_length_c 9.63267
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 104.48518
_cell_volume 210.65966
_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 0.85737 0.71473 0.80319 1.00000
Pa2 Pa 0.11337 0.22674 0.68381 1.00000
Pa3 Pa 0.14263 0.28527 0.30319 1.00000
Pa4 Pa 0.88663 0.77326 0.18381 1.00000
V1 V 0.54760 0.09520 0.96496 1.00000
V2 V 0.45240 0.90480 0.46496 1.00000
Tc1 Tc 0.79445 0.58890 0.50567 1.00000
Tc2 Tc 0.20555 0.41110 0.00567 1.00000
N1 N 0.37457 0.74914 0.00418 1.00000
N2 N 0.68519 0.37038 0.86512 1.00000
N3 N 0.49479 0.98957 0.78033 1.00000
N4 N 0.28777 0.57553 0.65666 1.00000
N5 N 0.94928 0.89857 0.56005 1.00000
N6 N 0.62543 0.25086 0.50418 1.00000
N7 N 0.31481 0.62962 0.36512 1.00000
N8 N 0.50521 0.01043 0.28033 1.00000
N9 N 0.71223 0.42447 0.15666 1.00000
N10 N 0.05072 0.10143 0.06005 1.00000
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