LiTa4TiN8
Alexandria ALEXAlex-ID: agm004917618 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4D8_5_spg160
LiTi5N6 LiTaN2 Ta3N5 LiTa3N4
2022-07-02 11:39:18.468798
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004917618).
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 agm004917618
data_agm004917618
_cell_length_a 6.22346
_cell_length_b 6.22346
_cell_length_c 6.18186
_cell_angle_alpha 59.77717
_cell_angle_beta 59.77717
_cell_angle_gamma 60.00000
_cell_volume 168.73172
_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 0.37579 0.37579 0.87263 1.00000
Ta1 Ta 0.62396 0.62396 0.12813 1.00000
Ta2 Ta 0.00525 0.48348 0.50602 1.00000
Ta3 Ta 0.48348 0.00525 0.50602 1.00000
Ta4 Ta 0.00525 0.00525 0.50602 1.00000
Ti1 Ti 0.00648 0.00648 0.98057 1.00000
N1 N 0.23622 0.78981 0.73775 1.00000
N2 N 0.78981 0.23622 0.73775 1.00000
N3 N 0.23622 0.23622 0.73775 1.00000
N4 N 0.23904 0.23904 0.28288 1.00000
N5 N 0.75446 0.23378 0.25730 1.00000
N6 N 0.23378 0.75446 0.25730 1.00000
N7 N 0.75446 0.75446 0.25730 1.00000
N8 N 0.75581 0.75581 0.73257 1.00000
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