Pa2TiSiN5
Alexandria ALEXAlex-ID: agm005149809 · 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_217_spg36
TiN Pa2N3 PaSiN Si3N4
2023-01-25 19:08:10.431458
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005149809).
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 agm005149809
data_agm005149809
_cell_length_a 3.16240
_cell_length_b 6.99943
_cell_length_c 9.86533
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.05605
_cell_volume 212.72429
_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 0.85849 0.71698 0.81374 1.00000
Pa2 Pa 0.11706 0.23412 0.68249 1.00000
Pa3 Pa 0.14151 0.28302 0.31374 1.00000
Pa4 Pa 0.88294 0.76588 0.18249 1.00000
Ti1 Ti 0.79089 0.58178 0.51751 1.00000
Ti2 Ti 0.20911 0.41822 0.01751 1.00000
Si1 Si 0.54937 0.09875 0.94558 1.00000
Si2 Si 0.45063 0.90125 0.44558 1.00000
N1 N 0.35649 0.71299 0.00730 1.00000
N2 N 0.67438 0.34876 0.87754 1.00000
N3 N 0.49237 0.98474 0.78676 1.00000
N4 N 0.29268 0.58537 0.66266 1.00000
N5 N 0.96088 0.92176 0.53039 1.00000
N6 N 0.64351 0.28701 0.50730 1.00000
N7 N 0.32562 0.65124 0.37754 1.00000
N8 N 0.50763 0.01526 0.28676 1.00000
N9 N 0.70732 0.41463 0.16266 1.00000
N10 N 0.03912 0.07824 0.03039 1.00000
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