Mg3Cr(MoN3)2
Alexandria ALEXAlex-ID: agm048600596 · 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
MgCrN2 MgMoN2
2024-08-08 02:14:41.741079
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm048600596).
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 agm048600596
data_agm048600596
_cell_length_a 5.17741
_cell_length_b 5.17741
_cell_length_c 5.39825
_cell_angle_alpha 81.57646
_cell_angle_beta 81.57646
_cell_angle_gamma 120.68390
_cell_volume 118.86595
_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
Mg1 Mg 0.83181 0.16819 0.00000 1.00000
Mg2 Mg 0.16819 0.83181 0.00000 1.00000
Mg3 Mg 0.50000 0.50000 0.00000 1.00000
Cr1 Cr 0.00000 0.00000 0.50000 1.00000
Mo1 Mo 0.64640 0.35360 0.50000 1.00000
Mo2 Mo 0.35360 0.64640 0.50000 1.00000
N1 N 0.58844 0.91905 0.73237 1.00000
N2 N 0.76170 0.76170 0.24693 1.00000
N3 N 0.41156 0.08095 0.26763 1.00000
N4 N 0.91905 0.58844 0.73237 1.00000
N5 N 0.23830 0.23830 0.75307 1.00000
N6 N 0.08095 0.41156 0.26763 1.00000
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