Ni2Mo6C
Alexandria ALEXAlex-ID: agm003494567 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_406_spg128
Ni2Mo4C Mo
2022-02-23 17:03:28.628182
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003494567).
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 agm003494567
data_agm003494567
_cell_length_a 5.19195
_cell_length_b 6.11950
_cell_length_c 7.90136
_cell_angle_alpha 90.00000
_cell_angle_beta 91.05718
_cell_angle_gamma 90.00000
_cell_volume 251.00050
_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
Ni1 Ni 0.94995 0.39511 0.74712 1.00000
Ni2 Ni 0.55005 0.89511 0.75288 1.00000
Ni3 Ni 0.44995 0.10489 0.24712 1.00000
Ni4 Ni 0.05005 0.60489 0.25288 1.00000
Mo1 Mo 0.90979 0.99908 0.23680 1.00000
Mo2 Mo 0.83778 0.69297 0.54545 1.00000
Mo3 Mo 0.84643 0.68732 0.95066 1.00000
Mo4 Mo 0.65357 0.18732 0.54934 1.00000
Mo5 Mo 0.66222 0.19297 0.95455 1.00000
Mo6 Mo 0.59021 0.49908 0.26320 1.00000
Mo7 Mo 0.09021 0.00092 0.76320 1.00000
Mo8 Mo 0.16222 0.30703 0.45455 1.00000
Mo9 Mo 0.15357 0.31268 0.04934 1.00000
Mo10 Mo 0.34643 0.81268 0.45066 1.00000
Mo11 Mo 0.33778 0.80703 0.04545 1.00000
Mo12 Mo 0.40979 0.50092 0.73680 1.00000
C1 C 0.50000 0.50000 0.00000 1.00000
C2 C 0.00000 0.00000 0.50000 1.00000
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