Ti(Tc2Mo)2
Alexandria ALEXAlex-ID: agm005990897 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_2467_spg65
TiTc2Mo Mo Tc
2023-10-16 10:09:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005990897).
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 agm005990897
data_agm005990897
_cell_length_a 4.30579
_cell_length_b 5.30547
_cell_length_c 5.30547
_cell_angle_alpha 109.31769
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 114.37556
_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
Ti1 Ti 0.50000 0.50000 0.50000 1.00000
Tc1 Tc 0.00000 0.75272 0.75272 1.00000
Tc2 Tc 0.00000 0.24728 0.24728 1.00000
Tc3 Tc 0.50000 0.00000 0.50000 1.00000
Tc4 Tc 0.50000 0.50000 0.00000 1.00000
Mo1 Mo 0.00000 0.75581 0.24419 1.00000
Mo2 Mo 0.00000 0.24419 0.75581 1.00000
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