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Np2TaN6

Alexandria ALEX

Alex-ID: agm097214239 · 空间群: Pm (#6)

基础信息

化学式
Np2TaN6
Alex-ID
agm097214239
元素数
3
位点数
9
空间群
Pm (#6)
晶系
monoclinic
体积
122.82
ų
晶胞参数 a
3.8329
Å
晶胞参数 b
3.9929
Å
晶胞参数 c
8.0527
Å
α 角
90.00
°
β 角
85.26
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Np2TaN6
Np
2.00 · 22.2%
Ta
1.00 · 11.1%
N
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1981
eV/atom
形成能
-1.0064
eV/atom
校正后总能量
-94.5063
eV
原始总能量
-94.5063
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
9.1475
总磁矩
3.1164
μB

其他信息

原型 ID

AB2C6_696_spg121

分解产物

Ta3N5 Np4N7 N2

计算时间

2025-04-07 03:33:45

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097214239).

文献引用

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

BibTeX
@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

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm097214239
data_agm097214239
_cell_length_a     3.83288
_cell_length_b     3.99288
_cell_length_c     8.05273
_cell_angle_alpha  89.99736
_cell_angle_beta   85.26251
_cell_angle_gamma  89.99962
_cell_volume       122.82001
_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 0.03542 0.33331 0.83922 1.00000
  Np2 Np 0.96410 0.83334 0.47965 1.00000
  Ta1 Ta 0.48198 0.33336 0.24158 1.00000
  N1 N 0.53143 0.33333 0.00585 1.00000
  N2 N 0.36157 0.33333 0.58348 1.00000
  N3 N 0.96463 0.33337 0.32702 1.00000
  N4 N 0.04289 0.83331 0.79243 1.00000
  N5 N 0.47069 0.83335 0.32554 1.00000
  N6 N 0.64730 0.33331 0.65523 1.00000
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