NdHf2(MoN2)3
Alexandria ALEXAlex-ID: agm045869965 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_317_spg12
Mo2N NdHf4N6 NdMoN2 MoN
2024-10-15 02:01:27.288471
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045869965).
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 agm045869965
data_agm045869965
_cell_length_a 5.60308
_cell_length_b 5.60308
_cell_length_c 5.45130
_cell_angle_alpha 80.14352
_cell_angle_beta 80.14352
_cell_angle_gamma 120.02224
_cell_volume 139.21840
_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
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Hf1 Hf 0.66837 0.33163 0.00000 1.00000
Hf2 Hf 0.33163 0.66837 0.00000 1.00000
Mo1 Mo 0.85638 0.14362 0.50000 1.00000
Mo2 Mo 0.14362 0.85638 0.50000 1.00000
Mo3 Mo 0.50000 0.50000 0.50000 1.00000
N1 N 0.54419 0.91278 0.27091 1.00000
N2 N 0.71581 0.71581 0.75907 1.00000
N3 N 0.45581 0.08722 0.72909 1.00000
N4 N 0.91278 0.54419 0.27091 1.00000
N5 N 0.28419 0.28419 0.24093 1.00000
N6 N 0.08722 0.45581 0.72909 1.00000
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