Pa2VSiN5
Alexandria ALEXAlex-ID: agm005151853 · 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_216_spg36
Pa2N3 V5Si3N VN Si3N4
2023-01-16 22:50:54.356450
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005151853).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005151853
data_agm005151853
_cell_length_a 3.15107
_cell_length_b 6.96631
_cell_length_c 9.74866
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.07138
_cell_volume 208.45116
_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 0.85822 0.71644 0.81263 1.00000
Pa2 Pa 0.11795 0.23590 0.68092 1.00000
Pa3 Pa 0.14178 0.28356 0.31263 1.00000
Pa4 Pa 0.88205 0.76410 0.18092 1.00000
V1 V 0.78744 0.57488 0.51917 1.00000
V2 V 0.21256 0.42512 0.01917 1.00000
Si1 Si 0.55430 0.10859 0.94765 1.00000
Si2 Si 0.44570 0.89141 0.44765 1.00000
N1 N 0.36138 0.72275 0.00468 1.00000
N2 N 0.67931 0.35862 0.87729 1.00000
N3 N 0.49575 0.99151 0.78731 1.00000
N4 N 0.29107 0.58215 0.66078 1.00000
N5 N 0.95431 0.90861 0.53354 1.00000
N6 N 0.63862 0.27725 0.50468 1.00000
N7 N 0.32069 0.64138 0.37729 1.00000
N8 N 0.50425 0.00849 0.28731 1.00000
N9 N 0.70893 0.41785 0.16078 1.00000
N10 N 0.04569 0.09139 0.03354 1.00000
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