Hf2ScAl4
Alexandria ALEXAlex-ID: agm012763046 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_169_spg71
Hf6Al7 ScAl ScAl2
2025-06-07 10:15:07
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012763046).
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 agm012763046
data_agm012763046
_cell_length_a 9.74597
_cell_length_b 9.74597
_cell_length_c 9.74597
_cell_angle_alpha 161.06375
_cell_angle_beta 154.05283
_cell_angle_gamma 32.31970
_cell_volume 131.34399
_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 0.29920 0.79920 0.50000 1.00000
Hf2 Hf 0.70080 0.20080 0.50000 1.00000
Sc1 Sc 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.14446 0.64446 0.50000 1.00000
Al2 Al 0.85554 0.35554 0.50000 1.00000
Al3 Al 0.56823 0.56823 0.00000 1.00000
Al4 Al 0.43177 0.43177 0.00000 1.00000
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