MnNbWN4
Alexandria ALEXAlex-ID: agm065036005 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_1050_spg11
Nb5N6 W2N3 MnN N2
2024-10-14 21:51:19.050955
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm065036005).
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 agm065036005
data_agm065036005
_cell_length_a 5.44821
_cell_length_b 5.65008
_cell_length_c 5.72726
_cell_angle_alpha 109.27701
_cell_angle_beta 89.04108
_cell_angle_gamma 99.98179
_cell_volume 163.74210
_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
Mn1 Mn 0.23939 0.91393 0.98151 1.00000
Mn2 Mn 0.76061 0.08607 0.01849 1.00000
Nb1 Nb 0.20761 0.78666 0.44903 1.00000
Nb2 Nb 0.79239 0.21334 0.55097 1.00000
W1 W 0.32396 0.34799 0.81406 1.00000
W2 W 0.67604 0.65201 0.18594 1.00000
N1 N 0.50796 0.98555 0.26363 1.00000
N2 N 0.02076 0.06056 0.76065 1.00000
N3 N 0.49204 0.01445 0.73637 1.00000
N4 N 0.97924 0.93944 0.23935 1.00000
N5 N 0.18770 0.54032 0.66170 1.00000
N6 N 0.81230 0.45968 0.33830 1.00000
N7 N 0.29627 0.49593 0.15975 1.00000
N8 N 0.70373 0.50407 0.84025 1.00000
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