TbEr(NbN2)2
Alexandria ALEXAlex-ID: agm012338366 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_760_spg74
TbNbN2 ErNbN2
2024-06-27 08:49:24.351988
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm012338366).
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 agm012338366
data_agm012338366
_cell_length_a 6.55400
_cell_length_b 6.55400
_cell_length_c 6.55400
_cell_angle_alpha 120.08327
_cell_angle_beta 119.92217
_cell_angle_gamma 89.99534
_cell_volume 199.06086
_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
Tb1 Tb 0.00000 0.00000 0.50000 1.00000
Tb2 Tb 0.00000 0.50000 0.00000 1.00000
Er1 Er 0.50000 0.00000 0.50000 1.00000
Er2 Er 0.00000 0.00000 0.00000 1.00000
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Nb2 Nb 0.50000 0.00000 0.00000 1.00000
Nb3 Nb 0.00000 0.50000 0.50000 1.00000
Nb4 Nb 0.50000 0.50000 0.00000 1.00000
N1 N 0.27027 0.25480 0.01547 1.00000
N2 N 0.73934 0.25480 0.48453 1.00000
N3 N 0.26066 0.74520 0.51547 1.00000
N4 N 0.72973 0.74520 0.98453 1.00000
N5 N 0.74222 0.73235 0.49013 1.00000
N6 N 0.74222 0.25209 0.00987 1.00000
N7 N 0.25778 0.74791 0.99013 1.00000
N8 N 0.25778 0.26765 0.50987 1.00000
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