Sc2Ti3Ni4
Alexandria ALEXAlex-ID: agm005677754 · 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
A2B3C4_763_spg14
TiNi Ti2Ni ScNi
2023-06-28 05:39:04.953228
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005677754).
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 agm005677754
data_agm005677754
_cell_length_a 6.82510
_cell_length_b 6.19893
_cell_length_c 7.09142
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 110.37854
_cell_volume 281.24795
_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
Sc1 Sc 0.56868 0.19132 0.32716 1.00000
Sc2 Sc 0.93132 0.80868 0.82716 1.00000
Sc3 Sc 0.43132 0.80868 0.67284 1.00000
Sc4 Sc 0.06868 0.19132 0.17284 1.00000
Ti1 Ti 0.00000 0.50000 0.50000 1.00000
Ti2 Ti 0.50000 0.50000 0.00000 1.00000
Ti3 Ti 0.75730 0.25307 0.83963 1.00000
Ti4 Ti 0.74270 0.74693 0.33963 1.00000
Ti5 Ti 0.24270 0.74693 0.16037 1.00000
Ti6 Ti 0.25730 0.25307 0.66037 1.00000
Ni1 Ni 0.86935 0.08653 0.54861 1.00000
Ni2 Ni 0.63065 0.91347 0.04861 1.00000
Ni3 Ni 0.13065 0.91347 0.45139 1.00000
Ni4 Ni 0.36935 0.08653 0.95139 1.00000
Ni5 Ni 0.87340 0.50647 0.12767 1.00000
Ni6 Ni 0.62660 0.49353 0.62767 1.00000
Ni7 Ni 0.12660 0.49353 0.87233 1.00000
Ni8 Ni 0.37340 0.50647 0.37233 1.00000
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