Nb3Cr2InN6
Alexandria ALEXAlex-ID: agm033255663 · 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
CrN2 Nb5N6 CrN In
2024-08-14 17:31:47.388037
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm033255663).
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 agm033255663
data_agm033255663
_cell_length_a 7.00556
_cell_length_b 7.00556
_cell_length_c 6.36508
_cell_angle_alpha 74.44781
_cell_angle_beta 74.44781
_cell_angle_gamma 25.39488
_cell_volume 128.80850
_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
Nb1 Nb 0.50000 0.50000 0.50000 1.00000
Nb2 Nb 0.16585 0.16585 0.19793 1.00000
Nb3 Nb 0.83415 0.83415 0.80207 1.00000
Cr1 Cr 0.17295 0.17295 0.66835 1.00000
Cr2 Cr 0.82705 0.82705 0.33165 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
N1 N 0.67198 0.67198 0.91974 1.00000
N2 N 0.32875 0.32875 0.54923 1.00000
N3 N 0.32802 0.32802 0.08026 1.00000
N4 N 0.99402 0.99402 0.25469 1.00000
N5 N 0.00598 0.00598 0.74531 1.00000
N6 N 0.67125 0.67125 0.45077 1.00000
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