Na4ZrV3N8
Alexandria ALEXAlex-ID: agm044323137 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D8_20_spg12
Na3(VN2)2 NaVN2 NaZr2N3 NaN3
2024-08-08 02:55:20.489440
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044323137).
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 agm044323137
data_agm044323137
_cell_length_a 6.64690
_cell_length_b 6.64690
_cell_length_c 6.64690
_cell_angle_alpha 54.28869
_cell_angle_beta 54.28869
_cell_angle_gamma 54.28869
_cell_volume 179.98338
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.00000 0.00000 0.50000 1.00000
Na3 Na 0.50000 0.00000 0.00000 1.00000
Na4 Na 0.00000 0.50000 0.00000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
V1 V 0.00000 0.50000 0.50000 1.00000
V2 V 0.50000 0.00000 0.50000 1.00000
V3 V 0.50000 0.50000 0.00000 1.00000
N1 N 0.24157 0.70754 0.24157 1.00000
N2 N 0.70754 0.24157 0.24157 1.00000
N3 N 0.27037 0.27037 0.27037 1.00000
N4 N 0.24157 0.24157 0.70754 1.00000
N5 N 0.75843 0.75843 0.29246 1.00000
N6 N 0.72963 0.72963 0.72963 1.00000
N7 N 0.29246 0.75843 0.75843 1.00000
N8 N 0.75843 0.29246 0.75843 1.00000
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