Ce6TaN8
Alexandria ALEXAlex-ID: agm005998968 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_96_spg148
CeTaN3 CeN
2023-08-31 09:54:25.635112
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005998968).
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 agm005998968
data_agm005998968
_cell_length_a 6.46531
_cell_length_b 6.46531
_cell_length_c 6.46531
_cell_angle_alpha 68.04396
_cell_angle_beta 68.04396
_cell_angle_gamma 68.04395
_cell_volume 223.69674
_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
Ce1 Ce 0.06280 0.48065 0.70710 1.00000
Ce2 Ce 0.29290 0.93720 0.51935 1.00000
Ce3 Ce 0.51935 0.29290 0.93720 1.00000
Ce4 Ce 0.48065 0.70710 0.06280 1.00000
Ce5 Ce 0.70710 0.06280 0.48065 1.00000
Ce6 Ce 0.93720 0.51935 0.29290 1.00000
Ta1 Ta 0.00000 0.00000 0.00000 1.00000
N1 N 0.16805 0.67297 0.90300 1.00000
N2 N 0.09700 0.83195 0.32703 1.00000
N3 N 0.32703 0.09700 0.83195 1.00000
N4 N 0.68228 0.68228 0.68228 1.00000
N5 N 0.31772 0.31772 0.31772 1.00000
N6 N 0.67297 0.90300 0.16805 1.00000
N7 N 0.90300 0.16805 0.67297 1.00000
N8 N 0.83195 0.32703 0.09700 1.00000
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