Hf12Zr5Tl2
Alexandria ALEXAlex-ID: agm003371399 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C12_28_spg12
Zr3Tl Hf Tl
2022-02-08 15:18:10.539719
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003371399).
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 agm003371399
data_agm003371399
_cell_length_a 8.19925
_cell_length_b 8.10335
_cell_length_c 7.69231
_cell_angle_alpha 92.36779
_cell_angle_beta 90.00000
_cell_angle_gamma 120.39225
_cell_volume 440.34880
_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 0.91463 0.82927 0.12267 1.00000
Hf2 Hf 0.02775 0.69597 0.75992 1.00000
Hf3 Hf 0.66822 0.69597 0.75992 1.00000
Hf4 Hf 0.18361 0.74876 0.35452 1.00000
Hf5 Hf 0.56516 0.74876 0.35452 1.00000
Hf6 Hf 0.44196 0.88392 0.66933 1.00000
Hf7 Hf 0.55804 0.11608 0.33067 1.00000
Hf8 Hf 0.81639 0.25124 0.64548 1.00000
Hf9 Hf 0.43484 0.25124 0.64548 1.00000
Hf10 Hf 0.97225 0.30403 0.24008 1.00000
Hf11 Hf 0.33178 0.30403 0.24008 1.00000
Hf12 Hf 0.08537 0.17073 0.87733 1.00000
Zr1 Zr 0.23598 0.47195 0.58366 1.00000
Zr2 Zr 0.30243 0.60486 0.98924 1.00000
Zr3 Zr 0.00000 0.00000 0.50000 1.00000
Zr4 Zr 0.69757 0.39514 0.01076 1.00000
Zr5 Zr 0.76402 0.52805 0.41634 1.00000
Tl1 Tl 0.68659 1.00000 1.00000 1.00000
Tl2 Tl 0.31341 0.00000 0.00000 1.00000
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