Nd2VTcN5
Alexandria ALEXAlex-ID: agm005164041 · 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_200_spg36
Nd3(VN3)2 NdTcN2 N2 VN
2023-01-17 01:12:52.062172
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005164041).
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 agm005164041
data_agm005164041
_cell_length_a 3.38851
_cell_length_b 7.13595
_cell_length_c 9.95877
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.73461
_cell_volume 233.91983
_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
Nd1 Nd 0.86475 0.72949 0.81054 1.00000
Nd2 Nd 0.11876 0.23751 0.68276 1.00000
Nd3 Nd 0.13525 0.27051 0.31054 1.00000
Nd4 Nd 0.88124 0.76249 0.18276 1.00000
V1 V 0.55693 0.11386 0.94794 1.00000
V2 V 0.44307 0.88614 0.44794 1.00000
Tc1 Tc 0.79022 0.58044 0.52720 1.00000
Tc2 Tc 0.20978 0.41956 0.02720 1.00000
N1 N 0.34666 0.69332 0.00845 1.00000
N2 N 0.68221 0.36442 0.88058 1.00000
N3 N 0.49931 0.99861 0.79136 1.00000
N4 N 0.29719 0.59437 0.64513 1.00000
N5 N 0.95837 0.91674 0.53001 1.00000
N6 N 0.65334 0.30668 0.50845 1.00000
N7 N 0.31779 0.63558 0.38058 1.00000
N8 N 0.50069 0.00139 0.29136 1.00000
N9 N 0.70281 0.40563 0.14513 1.00000
N10 N 0.04163 0.08326 0.03001 1.00000
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