Dy3Ti(MoN3)2
Alexandria ALEXAlex-ID: agm040301079 · 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
DyMoN2 DyN TiN
2024-08-14 21:37:18.656865
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm040301079).
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 agm040301079
data_agm040301079
_cell_length_a 5.60090
_cell_length_b 5.60090
_cell_length_c 5.59371
_cell_angle_alpha 80.47563
_cell_angle_beta 80.47563
_cell_angle_gamma 120.23094
_cell_volume 143.00673
_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
Dy1 Dy 0.83220 0.16780 0.50000 1.00000
Dy2 Dy 0.16780 0.83220 0.50000 1.00000
Dy3 Dy 0.50000 0.50000 0.50000 1.00000
Ti1 Ti 0.00000 0.00000 0.00000 1.00000
Mo1 Mo 0.66944 0.33056 0.00000 1.00000
Mo2 Mo 0.33056 0.66944 0.00000 1.00000
N1 N 0.60227 0.92451 0.22261 1.00000
N2 N 0.75081 0.75081 0.77970 1.00000
N3 N 0.39773 0.07549 0.77739 1.00000
N4 N 0.92451 0.60227 0.22261 1.00000
N5 N 0.24919 0.24919 0.22030 1.00000
N6 N 0.07549 0.39773 0.77739 1.00000
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