HfTa2(CrN2)3
Alexandria ALEXAlex-ID: agm027660010 · 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
AB2C3D6_28_spg12
Hf5N6 Cr2N TaN CrN
2024-08-08 02:00:57.542752
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm027660010).
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 agm027660010
data_agm027660010
_cell_length_a 6.73592
_cell_length_b 6.73592
_cell_length_c 5.94858
_cell_angle_alpha 81.05859
_cell_angle_beta 81.05859
_cell_angle_gamma 26.64340
_cell_volume 119.48048
_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 0.50000 0.50000 0.00000 1.00000
Ta1 Ta 0.16795 0.16795 0.66140 1.00000
Ta2 Ta 0.83205 0.83205 0.33860 1.00000
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
Cr2 Cr 0.17125 0.17125 0.17471 1.00000
Cr3 Cr 0.82875 0.82875 0.82529 1.00000
N1 N 0.67003 0.67003 0.92145 1.00000
N2 N 0.33805 0.33805 0.59314 1.00000
N3 N 0.32997 0.32997 0.07855 1.00000
N4 N 0.00054 0.00054 0.26074 1.00000
N5 N 0.99946 0.99946 0.73926 1.00000
N6 N 0.66195 0.66195 0.40686 1.00000
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