Ti6Sb2N
Alexandria ALEXAlex-ID: agm005776448 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_729_spg225
Ti2Sb Ti2N
2023-07-09 00:11:19.978143
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005776448).
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 agm005776448
data_agm005776448
_cell_length_a 5.75228
_cell_length_b 5.75235
_cell_length_c 8.78813
_cell_angle_alpha 90.00000
_cell_angle_beta 89.98584
_cell_angle_gamma 90.00000
_cell_volume 290.79191
_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 0.00027 0.00000 0.24985 1.00000
Ti2 Ti 0.74565 0.74632 0.49994 1.00000
Ti3 Ti 0.75374 0.75429 0.00006 1.00000
Ti4 Ti 0.74626 0.25429 0.49994 1.00000
Ti5 Ti 0.75435 0.24632 0.00006 1.00000
Ti6 Ti 0.49973 0.50000 0.25015 1.00000
Ti7 Ti 0.99973 1.00000 0.75015 1.00000
Ti8 Ti 0.25435 0.25368 0.50006 1.00000
Ti9 Ti 0.24626 0.24571 0.99994 1.00000
Ti10 Ti 0.25374 0.74571 0.50006 1.00000
Ti11 Ti 0.24565 0.75368 0.99994 1.00000
Ti12 Ti 0.50027 0.50000 0.74985 1.00000
Sb1 Sb 0.00011 0.50000 0.74995 1.00000
Sb2 Sb 0.49989 1.00000 0.75005 1.00000
Sb3 Sb 0.50011 0.00000 0.24995 1.00000
Sb4 Sb 0.99989 0.50000 0.25005 1.00000
N1 N 0.50000 0.50000 0.00000 1.00000
N2 N 0.00000 0.00000 0.50000 1.00000
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