Ti5(Mo2W)2
Alexandria ALEXAlex-ID: agm005684099 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_160_spg71
Ti2Mo3 Ti2Mo2W3 Ti3Mo2
2023-06-22 16:45:39.471817
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005684099).
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 agm005684099
data_agm005684099
_cell_length_a 4.65507
_cell_length_b 6.84896
_cell_length_c 6.84892
_cell_angle_alpha 69.33963
_cell_angle_beta 70.13292
_cell_angle_gamma 70.13302
_cell_volume 186.05845
_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 0.73639 0.59292 0.93430 1.00000
Ti2 Ti 0.26361 0.40708 0.06570 1.00000
Ti3 Ti 0.73639 0.93430 0.59292 1.00000
Ti4 Ti 0.50000 0.00000 0.00000 1.00000
Ti5 Ti 0.26361 0.06570 0.40708 1.00000
Mo1 Mo 0.37737 0.62263 0.62263 1.00000
Mo2 Mo 1.00000 0.32183 0.67817 1.00000
Mo3 Mo 0.62263 0.37737 0.37737 1.00000
Mo4 Mo 0.00000 0.67817 0.32183 1.00000
W1 W 0.86606 0.13394 0.13394 1.00000
W2 W 0.13394 0.86606 0.86606 1.00000
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