Hf2Ti5Ga3
Alexandria ALEXAlex-ID: agm003345751 · 空间群: Ibam (#72)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C5_100_spg72
Ti3Ga Hf3Ti2Ga3 HfTi2
2022-02-02 14:33:50.608850
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003345751).
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 agm003345751
data_agm003345751
_cell_length_a 5.50789
_cell_length_b 8.86888
_cell_length_c 8.86888
_cell_angle_alpha 67.70011
_cell_angle_beta 71.90957
_cell_angle_gamma 71.90957
_cell_volume 371.76080
_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 0.12962 0.64269 0.09807 1.00000
Hf2 Hf 0.62962 0.09807 0.64269 1.00000
Hf3 Hf 0.87038 0.35731 0.90193 1.00000
Hf4 Hf 0.37038 0.90193 0.35731 1.00000
Ti1 Ti 0.34007 0.23062 0.08923 1.00000
Ti2 Ti 0.84007 0.08923 0.23062 1.00000
Ti3 Ti 0.65993 0.76938 0.91077 1.00000
Ti4 Ti 0.15993 0.91077 0.76938 1.00000
Ti5 Ti 0.56229 0.68771 0.68771 1.00000
Ti6 Ti 0.43771 0.31229 0.31229 1.00000
Ti7 Ti 0.75000 0.50000 0.50000 1.00000
Ti8 Ti 0.25000 0.50000 0.50000 1.00000
Ti9 Ti 0.93771 0.31229 0.31229 1.00000
Ti10 Ti 0.06229 0.68771 0.68771 1.00000
Ga1 Ga 0.41519 0.38854 0.78108 1.00000
Ga2 Ga 0.91519 0.78108 0.38854 1.00000
Ga3 Ga 0.58481 0.61146 0.21892 1.00000
Ga4 Ga 0.08481 0.21892 0.61146 1.00000
Ga5 Ga 0.25000 0.00000 0.00000 1.00000
Ga6 Ga 0.75000 0.00000 0.00000 1.00000
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