HfCu5H11
Alexandria ALEXAlex-ID: agm006524958 · 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
AB5C11_393_spg1
CuH4 Hf4H15 Cu
2024-08-13 22:24:11.825249
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006524958).
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 agm006524958
data_agm006524958
_cell_length_a 5.98874
_cell_length_b 5.55965
_cell_length_c 5.43551
_cell_angle_alpha 104.48739
_cell_angle_beta 91.11392
_cell_angle_gamma 121.47184
_cell_volume 146.95847
_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 0.47341 0.12315 0.02786 1.00000
Cu1 Cu 0.28600 0.52359 0.64774 1.00000
Cu2 Cu 0.48909 0.64276 0.12656 1.00000
Cu3 Cu 0.01131 0.12420 0.22616 1.00000
Cu4 Cu 0.73896 0.16937 0.56497 1.00000
Cu5 Cu 0.98468 0.62804 0.00463 1.00000
H1 H 0.29361 0.80225 0.19952 1.00000
H2 H 0.40213 0.37110 0.83279 1.00000
H3 H 0.50812 0.88958 0.67270 1.00000
H4 H 0.34702 0.38551 0.28935 1.00000
H5 H 0.70163 0.96371 0.06400 1.00000
H6 H 0.01837 0.16485 0.54304 1.00000
H7 H 0.60701 0.27984 0.39691 1.00000
H8 H 0.14522 0.71462 0.75261 1.00000
H9 H 0.74355 0.57297 0.18096 1.00000
H10 H 0.82269 0.26771 0.88931 1.00000
H11 H 0.06946 0.96128 0.96430 1.00000
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