Hf6Ga5H
Alexandria ALEXAlex-ID: agm003676716 · 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
AB5C6_58_spg12
HfGa Hf2GaH
2022-04-09 21:54:22.799521
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003676716).
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 agm003676716
data_agm003676716
_cell_length_a 5.19861
_cell_length_b 7.34089
_cell_length_c 7.96096
_cell_angle_alpha 62.54473
_cell_angle_beta 74.61179
_cell_angle_gamma 54.86230
_cell_volume 220.46436
_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 0.73638 0.07631 0.34013 1.00000
Hf2 Hf 0.26362 0.58356 0.34013 1.00000
Hf3 Hf 0.14804 0.19543 0.00000 1.00000
Hf4 Hf 0.85196 0.80457 1.00000 1.00000
Hf5 Hf 0.73638 0.41644 0.65987 1.00000
Hf6 Hf 0.26362 0.92369 0.65987 1.00000
Ga1 Ga 0.50000 0.16042 0.67916 1.00000
Ga2 Ga 0.00000 0.34501 0.30997 1.00000
Ga3 Ga 0.50000 0.50000 0.00000 1.00000
Ga4 Ga 1.00000 0.65499 0.69003 1.00000
Ga5 Ga 0.50000 0.83958 0.32084 1.00000
H1 H 0.00000 0.00000 0.00000 1.00000
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