HfTa2I
Alexandria ALEXAlex-ID: agm002840503 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_234_spg122
Hf Ta HfI3
2016-12-17 18:14:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002840503).
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}
}晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm002840503
data_agm002840503
_cell_length_a 4.12371
_cell_length_b 4.12371
_cell_length_c 10.68410
_cell_angle_alpha 78.87304
_cell_angle_beta 78.87304
_cell_angle_gamma 90.00000
_cell_volume 174.78609
_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
I1 I 0.50000 0.50000 0.00000 1.00000
I2 I 0.25000 0.75000 0.50000 1.00000
Hf1 Hf 0.00000 0.00000 0.00000 1.00000
Hf2 Hf 0.75000 0.25000 0.50000 1.00000
Ta1 Ta 0.62515 0.12500 0.25000 1.00000
Ta2 Ta 0.12485 0.62500 0.25000 1.00000
Ta3 Ta 0.37500 0.37485 0.75000 1.00000
Ta4 Ta 0.87500 0.87515 0.75000 1.00000
