Li2SiTcN4
Alexandria ALEXAlex-ID: agm004786121 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_415_spg82
Tc2N LiN3 LiSi2N3 Li5TcN4
2022-07-16 20:17:03.712007
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004786121).
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 agm004786121
data_agm004786121
_cell_length_a 4.68174
_cell_length_b 4.68195
_cell_length_c 5.35810
_cell_angle_alpha 115.90664
_cell_angle_beta 115.90673
_cell_angle_gamma 89.99829
_cell_volume 92.34688
_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
Li1 Li 0.48591 0.98595 0.97182 1.00000
Li2 Li 0.23583 0.23589 0.47174 1.00000
Si1 Si 0.98587 0.48587 0.97175 1.00000
Tc1 Tc 0.73591 0.73588 0.47178 1.00000
N1 N 0.67637 0.60809 0.73311 1.00000
N2 N 0.86367 0.41501 0.21039 1.00000
N3 N 0.34675 0.79535 0.21039 1.00000
N4 N 0.05674 0.12501 0.73312 1.00000
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