Zr3ReN6
Alexandria ALEXAlex-ID: agm071246023 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_2670_spg212
Zr3N4 Re2N3 N2
2024-10-15 09:51:25.096943
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071246023).
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 agm071246023
data_agm071246023
_cell_length_a 8.68248
_cell_length_b 8.68248
_cell_length_c 8.68248
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 654.53319
_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
Zr1 Zr 0.62500 0.15154 0.09846 1.00000
Zr2 Zr 0.87500 0.84846 0.59846 1.00000
Zr3 Zr 0.37500 0.65154 0.40154 1.00000
Zr4 Zr 0.12500 0.34846 0.90154 1.00000
Zr5 Zr 0.09846 0.62500 0.15154 1.00000
Zr6 Zr 0.59846 0.87500 0.84846 1.00000
Zr7 Zr 0.40154 0.37500 0.65154 1.00000
Zr8 Zr 0.90154 0.12500 0.34846 1.00000
Zr9 Zr 0.15154 0.09846 0.62500 1.00000
Zr10 Zr 0.84846 0.59846 0.87500 1.00000
Zr11 Zr 0.65154 0.40154 0.37500 1.00000
Zr12 Zr 0.34846 0.90154 0.12500 1.00000
Re1 Re 0.12500 0.12500 0.12500 1.00000
Re2 Re 0.37500 0.87500 0.62500 1.00000
Re3 Re 0.87500 0.62500 0.37500 1.00000
Re4 Re 0.62500 0.37500 0.87500 1.00000
N1 N 0.19233 0.52334 0.70356 1.00000
N2 N 0.30767 0.47666 0.20356 1.00000
N3 N 0.80767 0.02334 0.79644 1.00000
N4 N 0.69233 0.97666 0.29644 1.00000
N5 N 0.70356 0.19233 0.52334 1.00000
N6 N 0.20356 0.30767 0.47666 1.00000
N7 N 0.79644 0.80767 0.02334 1.00000
N8 N 0.29644 0.69233 0.97666 1.00000
N9 N 0.52334 0.70356 0.19233 1.00000
N10 N 0.47666 0.20356 0.30767 1.00000
N11 N 0.02334 0.79644 0.80767 1.00000
N12 N 0.97666 0.29644 0.69233 1.00000
N13 N 0.77334 0.94233 0.04644 1.00000
N14 N 0.72666 0.05767 0.54644 1.00000
N15 N 0.27334 0.55767 0.95356 1.00000
N16 N 0.22666 0.44233 0.45356 1.00000
N17 N 0.44233 0.45356 0.22666 1.00000
N18 N 0.55767 0.95356 0.27334 1.00000
N19 N 0.05767 0.54644 0.72666 1.00000
N20 N 0.94233 0.04644 0.77334 1.00000
N21 N 0.95356 0.27334 0.55767 1.00000
N22 N 0.45356 0.22666 0.44233 1.00000
N23 N 0.04644 0.77334 0.94233 1.00000
N24 N 0.54644 0.72666 0.05767 1.00000
