HfAl(CuH4)2
Alexandria ALEXAlex-ID: agm007304535 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_853_spg12
AlCu3 AlH9 Hf4H15 CuH4
2024-08-07 23:32:33.817573
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007304535).
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 agm007304535
data_agm007304535
_cell_length_a 2.91571
_cell_length_b 5.18847
_cell_length_c 6.83511
_cell_angle_alpha 75.53793
_cell_angle_beta 89.96969
_cell_angle_gamma 90.06140
_cell_volume 100.12558
_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 0.50000 0.00000 0.50000 1.00000
Al1 Al 0.00000 0.00000 0.00000 1.00000
Cu1 Cu 0.00023 0.46098 0.68273 1.00000
Cu2 Cu 0.99977 0.53902 0.31727 1.00000
H1 H 0.00066 0.22677 0.31257 1.00000
H2 H 0.99826 0.66512 0.07168 1.00000
H3 H 0.50017 0.04340 0.15978 1.00000
H4 H 0.99934 0.77323 0.68743 1.00000
H5 H 0.00174 0.33488 0.92832 1.00000
H6 H 0.49983 0.95660 0.84022 1.00000
H7 H 0.99984 0.16489 0.63506 1.00000
H8 H 0.00016 0.83511 0.36494 1.00000
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