TmTh2ZrN4
Alexandria ALEXAlex-ID: agm012335751 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_272_spg15
TmZrN2 ThN
2024-06-27 10:12:05.510432
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012335751).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm012335751
data_agm012335751
_cell_length_a 6.98811
_cell_length_b 6.98811
_cell_length_c 6.98811
_cell_angle_alpha 119.86226
_cell_angle_beta 120.07694
_cell_angle_gamma 90.05276
_cell_volume 241.41400
_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
Tm1 Tm 0.00000 0.00000 0.50000 1.00000
Tm2 Tm 0.00000 0.50000 0.00000 1.00000
Th1 Th 0.50000 0.50000 0.50000 1.00000
Th2 Th 0.50000 0.00000 0.00000 1.00000
Th3 Th 0.00000 0.00000 0.00000 1.00000
Th4 Th 0.50000 0.00000 0.50000 1.00000
Zr1 Zr 0.50000 0.50000 0.00000 1.00000
Zr2 Zr 0.00000 0.50000 0.50000 1.00000
N1 N 0.77075 0.26020 0.51054 1.00000
N2 N 0.24966 0.26020 0.98946 1.00000
N3 N 0.75034 0.73980 0.01054 1.00000
N4 N 0.22925 0.73980 0.48946 1.00000
N5 N 0.24454 0.26273 0.51818 1.00000
N6 N 0.24454 0.72636 0.98182 1.00000
N7 N 0.75546 0.27364 0.01818 1.00000
N8 N 0.75546 0.73727 0.48182 1.00000
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