Ti2NbMo4
Alexandria ALEXAlex-ID: agm005962296 · 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_937_spg65
Ti2Mo3 NbMo
2023-10-16 10:01:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005962296).
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 agm005962296
data_agm005962296
_cell_length_a 3.23371
_cell_length_b 3.14294
_cell_length_c 11.69226
_cell_angle_alpha 89.99997
_cell_angle_beta 97.94857
_cell_angle_gamma 90.00000
_cell_volume 117.69078
_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 0.79766 0.50000 0.59532 1.00000
Ti2 Ti 0.20234 0.50000 0.40468 1.00000
Nb1 Nb 0.50000 0.00000 0.00000 1.00000
Mo1 Mo 0.92871 0.50000 0.85742 1.00000
Mo2 Mo 0.63823 0.00000 0.27646 1.00000
Mo3 Mo 0.07129 0.50000 0.14258 1.00000
Mo4 Mo 0.36177 1.00000 0.72354 1.00000
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