NaSr2(MoN2)3
Alexandria ALEXAlex-ID: agm050400910 · 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_258_spg12
Mo15N16 Na15Mo7N19 Sr5Mo2N7 MoN2
2024-08-14 22:18:18.918016
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm050400910).
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 agm050400910
data_agm050400910
_cell_length_a 8.01293
_cell_length_b 8.01293
_cell_length_c 6.78561
_cell_angle_alpha 94.13200
_cell_angle_beta 94.13200
_cell_angle_gamma 22.06211
_cell_volume 163.20622
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Sr1 Sr 0.83065 0.83065 0.69349 1.00000
Sr2 Sr 0.16935 0.16935 0.30651 1.00000
Mo1 Mo 0.50000 0.50000 0.00000 1.00000
Mo2 Mo 0.87867 0.87867 0.19568 1.00000
Mo3 Mo 0.12133 0.12133 0.80432 1.00000
N1 N 0.34136 0.34136 0.38316 1.00000
N2 N 0.64147 0.64147 0.01233 1.00000
N3 N 0.65864 0.65864 0.61684 1.00000
N4 N 0.00171 0.00171 0.22546 1.00000
N5 N 0.99829 0.99829 0.77454 1.00000
N6 N 0.35853 0.35853 0.98767 1.00000
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