NdY2(CrN2)3
Alexandria ALEXAlex-ID: agm044343918 · 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_1_spg12
Cr2N Nd2CrN4 YN CrN
2024-08-14 18:30:34.608195
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm044343918).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm044343918
data_agm044343918
_cell_length_a 5.67831
_cell_length_b 5.67831
_cell_length_c 5.45579
_cell_angle_alpha 80.00698
_cell_angle_beta 80.00698
_cell_angle_gamma 120.01443
_cell_volume 142.85018
_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
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Y1 Y 0.66618 0.33382 0.00000 1.00000
Y2 Y 0.33382 0.66618 0.00000 1.00000
Cr1 Cr 0.83063 0.16937 0.50000 1.00000
Cr2 Cr 0.16937 0.83063 0.50000 1.00000
Cr3 Cr 0.50000 0.50000 0.50000 1.00000
N1 N 0.56050 0.90291 0.29137 1.00000
N2 N 0.75437 0.75437 0.70911 1.00000
N3 N 0.43950 0.09709 0.70863 1.00000
N4 N 0.90291 0.56050 0.29137 1.00000
N5 N 0.24563 0.24563 0.29089 1.00000
N6 N 0.09709 0.43950 0.70863 1.00000
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