Hf(BrCl)2
Alexandria ALEXAlex-ID: agm073313014 · 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
AB2C2_5928_spg1
HfBr4 HfCl4
2025-01-11 15:19:43.071727
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm073313014).
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 agm073313014
data_agm073313014
_cell_length_a 6.96029
_cell_length_b 7.34326
_cell_length_c 17.29607
_cell_angle_alpha 72.23105
_cell_angle_beta 77.79957
_cell_angle_gamma 63.73000
_cell_volume 751.88667
_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 0.55402 0.00898 0.00160 1.00000
Hf2 Hf 0.80446 0.33064 0.32514 1.00000
Hf3 Hf 0.44214 0.66052 0.67313 1.00000
Br1 Br 0.75387 0.64354 0.36588 1.00000
Br2 Br 0.09340 0.64571 0.67714 1.00000
Br3 Br 0.62393 0.26391 0.04371 1.00000
Br4 Br 0.89488 0.76928 0.94521 1.00000
Br5 Br 0.73486 0.33606 0.64453 1.00000
Br6 Br 0.45065 0.33075 0.32505 1.00000
Cl1 Cl 0.41288 0.82213 0.11280 1.00000
Cl2 Cl 0.00432 0.03374 0.41627 1.00000
Cl3 Cl 0.47642 0.69690 0.79675 1.00000
Cl4 Cl 0.98421 0.33214 0.19671 1.00000
Cl5 Cl 0.31119 0.18107 0.90379 1.00000
Cl6 Cl 0.45878 0.94463 0.57229 1.00000
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