HfTaTi4
Alexandria ALEXAlex-ID: agm005928652 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1592_spg12
Ti Ta HfTi2
2023-08-05 04:37:08.362102
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005928652).
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 agm005928652
data_agm005928652
_cell_length_a 3.43738
_cell_length_b 5.60936
_cell_length_c 7.01970
_cell_angle_alpha 111.43864
_cell_angle_beta 104.26324
_cell_angle_gamma 107.86802
_cell_volume 109.65067
_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
Hf1 Hf 0.99790 0.49730 0.00190 1.00000
Ta1 Ta 0.49781 0.99727 0.50181 1.00000
Ti1 Ti 0.13741 0.95971 0.81821 1.00000
Ti2 Ti 0.85829 0.03489 0.18542 1.00000
Ti3 Ti 0.70175 0.53800 0.36911 1.00000
Ti4 Ti 0.29395 0.45655 0.63473 1.00000
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