Nb2MoW4
Alexandria ALEXAlex-ID: agm005999768 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_3059_spg70
Nb3Mo3W2 NbMo2W NbW3
2023-10-13 22:44:20
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005999768).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005999768
data_agm005999768
_cell_length_a 5.17069
_cell_length_b 5.17070
_cell_length_c 10.25010
_cell_angle_alpha 106.14386
_cell_angle_beta 106.13402
_cell_angle_gamma 84.06075
_cell_volume 252.77121
_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
Nb1 Nb 0.71717 0.71695 0.36265 1.00000
Nb2 Nb 0.35444 0.35431 0.63735 1.00000
Nb3 Nb 0.96697 0.46712 0.86265 1.00000
Nb4 Nb 0.60427 0.10446 0.13735 1.00000
Mo1 Mo 0.28568 0.78591 0.50001 1.00000
Mo2 Mo 0.03593 0.03570 1.00000 1.00000
W1 W 0.83170 0.60389 0.62074 1.00000
W2 W 0.48970 0.21747 0.87924 1.00000
W3 W 0.98350 0.21056 0.37897 1.00000
W4 W 0.46756 0.23971 0.37928 1.00000
W5 W 0.86080 0.08795 0.62102 1.00000
W6 W 0.33790 0.61083 0.12106 1.00000
W7 W 0.85380 0.58168 0.12069 1.00000
W8 W 0.46059 0.73345 0.87901 1.00000
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