Ba2NpNbN5
Alexandria ALEXAlex-ID: agm005163196 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
Ba(NbN2)2 Np4N7 Ba2NbN3 BaN6
2023-01-16 22:05:34.109532
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005163196).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005163196
data_agm005163196
_cell_length_a 3.52394
_cell_length_b 7.53956
_cell_length_c 12.04443
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.51480
_cell_volume 311.14644
_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
Ba1 Ba 0.86012 0.72024 0.78618 1.00000
Ba2 Ba 0.10699 0.21397 0.70371 1.00000
Ba3 Ba 0.13988 0.27976 0.28618 1.00000
Ba4 Ba 0.89301 0.78603 0.20371 1.00000
Np1 Np 0.78362 0.56724 0.50925 1.00000
Np2 Np 0.21638 0.43276 0.00925 1.00000
Nb1 Nb 0.50527 0.01055 0.96616 1.00000
Nb2 Nb 0.49473 0.98945 0.46616 1.00000
N1 N 0.37247 0.74494 0.00221 1.00000
N2 N 0.70207 0.40414 0.90455 1.00000
N3 N 0.49803 0.99605 0.81050 1.00000
N4 N 0.27865 0.55730 0.61586 1.00000
N5 N 0.94222 0.88444 0.52556 1.00000
N6 N 0.62753 0.25506 0.50221 1.00000
N7 N 0.29793 0.59586 0.40455 1.00000
N8 N 0.50197 0.00395 0.31050 1.00000
N9 N 0.72135 0.44270 0.11586 1.00000
N10 N 0.05778 0.11556 0.02556 1.00000
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