Hf4H12F
Alexandria ALEXAlex-ID: agm099452736 · 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
AB4C12_676_spg1
Hf4H15 HfH2 HfF4
2025-04-15 14:25:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm099452736).
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 agm099452736
data_agm099452736
_cell_length_a 3.32600
_cell_length_b 6.67417
_cell_length_c 6.58896
_cell_angle_alpha 74.06372
_cell_angle_beta 87.16219
_cell_angle_gamma 81.93951
_cell_volume 139.24394
_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 0.97289 0.95847 0.94516 1.00000
Hf2 Hf 0.87161 0.48284 0.96754 1.00000
Hf3 Hf 0.07728 0.91782 0.41826 1.00000
Hf4 Hf 0.40029 0.33045 0.56742 1.00000
H1 H 0.38540 0.38709 0.09923 1.00000
H2 H 0.54947 0.75439 0.97866 1.00000
H3 H 0.50702 0.10507 0.42000 1.00000
H4 H 0.60621 0.77451 0.50250 1.00000
H5 H 0.43907 0.96486 0.13483 1.00000
H6 H 0.15208 0.62289 0.49682 1.00000
H7 H 0.45139 0.05904 0.77310 1.00000
H8 H 0.39296 0.48473 0.78325 1.00000
H9 H 0.92147 0.15435 0.13474 1.00000
H10 H 0.00801 0.75889 0.21103 1.00000
H11 H 0.90204 0.29178 0.74645 1.00000
H12 H 0.00614 0.77729 0.74501 1.00000
F1 F 0.85666 0.42554 0.32599 1.00000
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