Hf2Al6Ga
Alexandria ALEXAlex-ID: agm005675045 · 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
AB2C6_734_spg12
HfAl2Ga HfAl3 Al19Ga
2023-07-06 10:25:51.796015
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005675045).
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 agm005675045
data_agm005675045
_cell_length_a 4.03248
_cell_length_b 6.34635
_cell_length_c 6.94846
_cell_angle_alpha 110.40926
_cell_angle_beta 106.86817
_cell_angle_gamma 90.00000
_cell_volume 158.47021
_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 0.94499 0.18384 0.88999 1.00000
Hf2 Hf 0.05501 0.81616 0.11001 1.00000
Al1 Al 0.39495 0.83340 0.78989 1.00000
Al2 Al 0.60505 0.16660 0.21011 1.00000
Al3 Al 0.72090 0.85394 0.44181 1.00000
Al4 Al 0.17336 0.50334 0.34672 1.00000
Al5 Al 0.27910 0.14606 0.55819 1.00000
Al6 Al 0.82664 0.49666 0.65328 1.00000
Ga1 Ga 0.50000 0.50000 0.00000 1.00000
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