Ho5Ta3N8
Alexandria ALEXAlex-ID: agm009222771 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B5C8_3_spg166
HoTaN2 HoN
2024-06-27 11:12:19.111129
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009222771).
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 agm009222771
data_agm009222771
_cell_length_a 6.61758
_cell_length_b 6.61758
_cell_length_c 6.61758
_cell_angle_alpha 59.52487
_cell_angle_beta 59.52487
_cell_angle_gamma 59.52487
_cell_volume 202.70537
_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
Ho1 Ho 0.50000 0.00000 0.50000 1.00000
Ho2 Ho 0.00000 0.50000 0.50000 1.00000
Ho3 Ho 0.00000 0.00000 0.00000 1.00000
Ho4 Ho 0.50000 0.50000 0.00000 1.00000
Ho5 Ho 0.50000 0.50000 0.50000 1.00000
Ta1 Ta 0.00000 0.00000 0.50000 1.00000
Ta2 Ta 0.50000 0.00000 0.00000 1.00000
Ta3 Ta 0.00000 0.50000 0.00000 1.00000
N1 N 0.77077 0.25011 0.25011 1.00000
N2 N 0.25011 0.77077 0.25011 1.00000
N3 N 0.25011 0.25011 0.77077 1.00000
N4 N 0.75862 0.75862 0.75862 1.00000
N5 N 0.22923 0.74989 0.74989 1.00000
N6 N 0.74989 0.22923 0.74989 1.00000
N7 N 0.74989 0.74989 0.22923 1.00000
N8 N 0.24138 0.24138 0.24138 1.00000
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