Np2Ti(AsN)2
Alexandria ALEXAlex-ID: agm017269855 · 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
AB2C2D2_66_spg71
Np6TiAs10 Np2AsN2 TiN
2025-05-20 10:42:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017269855).
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 agm017269855
data_agm017269855
_cell_length_a 5.86772
_cell_length_b 5.86772
_cell_length_c 6.66622
_cell_angle_alpha 60.41651
_cell_angle_beta 119.58349
_cell_angle_gamma 142.76667
_cell_volume 118.54039
_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 0.81229 0.18771 0.76205 1.00000
Np2 Np 0.18771 0.81229 0.23795 1.00000
Ti1 Ti 0.00000 0.00000 0.50000 1.00000
As1 As 0.43884 0.56116 0.17643 1.00000
As2 As 0.56116 0.43884 0.82357 1.00000
N1 N 0.79824 0.20176 0.41337 1.00000
N2 N 0.20176 0.79824 0.58663 1.00000
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