Hf2GaH7
Alexandria ALEXAlex-ID: agm006201097 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C7_875_spg8
HfGa3 Hf4H15 Ga
2023-11-18 17:04:55
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201097).
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 agm006201097
data_agm006201097
_cell_length_a 3.98455
_cell_length_b 5.54506
_cell_length_c 4.92408
_cell_angle_alpha 111.22714
_cell_angle_beta 70.69026
_cell_angle_gamma 111.38036
_cell_volume 91.92768
_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
H1 H 0.21368 0.76482 0.92105 1.00000
H2 H 0.89056 0.98723 0.78390 1.00000
H3 H 0.28593 0.42530 0.86537 1.00000
H4 H 0.02503 0.12097 0.22090 1.00000
H5 H 0.52436 0.85351 0.49284 1.00000
H6 H 0.49194 0.10746 0.23194 1.00000
H7 H 0.82518 0.43834 0.69796 1.00000
Hf1 Hf 0.42441 0.12698 0.86517 1.00000
Hf2 Hf 0.64213 0.75890 0.07260 1.00000
Ga1 Ga 0.90918 0.47388 0.31643 1.00000
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