NpSc2(CrN2)3
Alexandria ALEXAlex-ID: agm045135609 · 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
NpCrN2 ScN CrN
2024-08-14 20:59:45.964847
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm045135609).
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 agm045135609
data_agm045135609
_cell_length_a 5.47001
_cell_length_b 5.47001
_cell_length_c 5.16832
_cell_angle_alpha 79.89686
_cell_angle_beta 79.89686
_cell_angle_gamma 120.03612
_cell_volume 125.35514
_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
Np1 Np 0.00000 0.00000 0.50000 1.00000
Sc1 Sc 0.66665 0.33335 0.50000 1.00000
Sc2 Sc 0.33335 0.66665 0.50000 1.00000
Cr1 Cr 0.82985 0.17015 0.00000 1.00000
Cr2 Cr 0.17015 0.82985 0.00000 1.00000
Cr3 Cr 0.50000 0.50000 0.00000 1.00000
N1 N 0.57346 0.90890 0.77297 1.00000
N2 N 0.75494 0.75494 0.23175 1.00000
N3 N 0.42654 0.09110 0.22703 1.00000
N4 N 0.90890 0.57346 0.77297 1.00000
N5 N 0.24506 0.24506 0.76825 1.00000
N6 N 0.09110 0.42654 0.22703 1.00000
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