Hf4TcAg
Alexandria ALEXAlex-ID: agm005934331 · 空间群: P4/mmm (#123)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_506_spg123
Hf2Tc Hf2Ag
2023-07-31 11:54:30.678675
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005934331).
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 agm005934331
data_agm005934331
_cell_length_a 3.26163
_cell_length_b 3.26163
_cell_length_c 11.18955
_cell_angle_alpha 89.99859
_cell_angle_beta 89.99861
_cell_angle_gamma 89.99977
_cell_volume 119.03683
_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 0.49989 0.49989 0.85750 1.00000
Hf2 Hf 0.50011 0.50011 0.14250 1.00000
Hf3 Hf 0.99991 0.99991 0.67377 1.00000
Hf4 Hf 0.00009 0.00009 0.32623 1.00000
Tc1 Tc 0.00000 0.00000 0.00000 1.00000
Ag1 Ag 0.50000 0.50000 0.50000 1.00000
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