LaHf(NbN2)2
Alexandria ALEXAlex-ID: agm013671843 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4_272_spg15
LaNbN2 LaHf4N6 Nb2N NbN
2024-10-22 12:16:01.077759
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm013671843).
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 agm013671843
data_agm013671843
_cell_length_a 6.58957
_cell_length_b 6.58957
_cell_length_c 6.58957
_cell_angle_alpha 121.05645
_cell_angle_beta 119.15550
_cell_angle_gamma 89.82445
_cell_volume 201.93336
_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
La1 La 0.00000 0.50000 0.00000 1.00000
La2 La 0.00000 0.00000 0.50000 1.00000
Hf1 Hf 0.50000 0.50000 0.00000 1.00000
Hf2 Hf 0.00000 0.50000 0.50000 1.00000
Nb1 Nb 0.50000 0.00000 0.00000 1.00000
Nb2 Nb 0.50000 0.50000 0.50000 1.00000
Nb3 Nb 0.00000 0.00000 0.00000 1.00000
Nb4 Nb 0.50000 0.00000 0.50000 1.00000
N1 N 0.27454 0.74429 0.53026 1.00000
N2 N 0.71403 0.74429 0.96974 1.00000
N3 N 0.28597 0.25571 0.03026 1.00000
N4 N 0.72546 0.25571 0.46974 1.00000
N5 N 0.73513 0.24323 0.00810 1.00000
N6 N 0.73513 0.72703 0.49190 1.00000
N7 N 0.26487 0.27297 0.50810 1.00000
N8 N 0.26487 0.75677 0.99190 1.00000
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