Np3Ni5N12

Alexandria ALEX

Alex-ID: agm001826348 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

Np3Ni5N12

Alex-ID

agm001826348

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

854.04

Å³

晶胞参数 a

10.3522

晶胞参数 b

10.3522

晶胞参数 c

10.3522

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

Np3Ni5N12

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.4008

eV/atom

形成能

-0.2012

eV/atom

校正后总能量

-668.7795

原始总能量

-668.7796

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

80.7922

总磁矩

0.0004

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Ni3N NiN2 Np4N7

计算时间

2022-03-09 14:49:05.107084

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: agm001826348).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm001826348
data_agm001826348
_cell_length_a     10.35221
_cell_length_b     10.35221
_cell_length_c     10.35221
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       854.03708
_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 0.75000 0.37500 0.12500 1.00000
  Np2 Np 0.87500 0.75000 0.12500 1.00000
  Np3 Np 0.37500 0.75000 0.62500 1.00000
  Np4 Np 0.25000 0.12500 0.37500 1.00000
  Np5 Np 0.87500 0.12500 0.25000 1.00000
  Np6 Np 0.37500 0.62500 0.25000 1.00000
  Np7 Np 0.62500 0.37500 0.75000 1.00000
  Np8 Np 0.12500 0.87500 0.75000 1.00000
  Np9 Np 0.75000 0.87500 0.62500 1.00000
  Np10 Np 0.62500 0.25000 0.37500 1.00000
  Np11 Np 0.12500 0.25000 0.87500 1.00000
  Np12 Np 0.25000 0.62500 0.87500 1.00000
  Ni1 Ni 0.12500 0.37500 0.25000 1.00000
  Ni2 Ni 0.00000 0.50000 0.00000 1.00000
  Ni3 Ni 0.00000 0.00000 0.00000 1.00000
  Ni4 Ni 0.37500 0.25000 0.12500 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.50000 0.00000 1.00000
  Ni7 Ni 0.12500 0.75000 0.37500 1.00000
  Ni8 Ni 0.75000 0.12500 0.87500 1.00000
  Ni9 Ni 0.75000 0.62500 0.37500 1.00000
  Ni10 Ni 0.37500 0.12500 0.75000 1.00000
  Ni11 Ni 0.62500 0.87500 0.25000 1.00000
  Ni12 Ni 0.50000 0.50000 0.50000 1.00000
  Ni13 Ni 0.50000 0.00000 0.00000 1.00000
  Ni14 Ni 0.00000 0.00000 0.50000 1.00000
  Ni15 Ni 0.25000 0.37500 0.62500 1.00000
  Ni16 Ni 0.25000 0.87500 0.12500 1.00000
  Ni17 Ni 0.00000 0.50000 0.50000 1.00000
  Ni18 Ni 0.87500 0.25000 0.62500 1.00000
  Ni19 Ni 0.62500 0.75000 0.87500 1.00000
  Ni20 Ni 0.87500 0.62500 0.75000 1.00000
  N1 N 0.71106 0.13199 0.03781 1.00000
  N2 N 0.32675 0.53781 0.40582 1.00000
  N3 N 0.96219 0.36801 0.28894 1.00000
  N4 N 0.53781 0.21106 0.13199 1.00000
  N5 N 0.57907 0.71106 0.67325 1.00000
  N6 N 0.96219 0.59418 0.17325 1.00000
  N7 N 0.32675 0.78894 0.42093 1.00000
  N8 N 0.09418 0.92093 0.13199 1.00000
  N9 N 0.59418 0.96219 0.67325 1.00000
  N10 N 0.71106 0.57907 0.17325 1.00000
  N11 N 0.78894 0.46219 0.36801 1.00000
  N12 N 0.82675 0.90582 0.03781 1.00000
  N13 N 0.13199 0.71106 0.53781 1.00000
  N14 N 0.36801 0.40582 0.07907 1.00000
  N15 N 0.07907 0.90582 0.36801 1.00000
  N16 N 0.42093 0.13199 0.59418 1.00000
  N17 N 0.07907 0.17325 0.21106 1.00000
  N18 N 0.46219 0.67325 0.09418 1.00000
  N19 N 0.82675 0.92093 0.28894 1.00000
  N20 N 0.13199 0.42093 0.09418 1.00000
  N21 N 0.36801 0.96219 0.78894 1.00000
  N22 N 0.59418 0.63199 0.42093 1.00000
  N23 N 0.90582 0.82675 0.53781 1.00000
  N24 N 0.78894 0.32675 0.92093 1.00000
  N25 N 0.40582 0.36801 0.57907 1.00000
  N26 N 0.09418 0.17325 0.46219 1.00000
  N27 N 0.21106 0.67325 0.07907 1.00000
  N28 N 0.17325 0.07907 0.71106 1.00000
  N29 N 0.63199 0.03781 0.21106 1.00000
  N30 N 0.86801 0.57907 0.90582 1.00000
  N31 N 0.53781 0.32675 0.90582 1.00000
  N32 N 0.57907 0.86801 0.40582 1.00000
  N33 N 0.92093 0.82675 0.78894 1.00000
  N34 N 0.92093 0.09418 0.63199 1.00000
  N35 N 0.86801 0.28894 0.46219 1.00000
  N36 N 0.17325 0.09418 0.96219 1.00000
  N37 N 0.63199 0.59418 0.92093 1.00000
  N38 N 0.40582 0.03781 0.32675 1.00000
  N39 N 0.28894 0.42093 0.82675 1.00000
  N40 N 0.21106 0.53781 0.63199 1.00000
  N41 N 0.90582 0.07907 0.86801 1.00000
  N42 N 0.67325 0.21106 0.57907 1.00000
  N43 N 0.46219 0.78894 0.86801 1.00000
  N44 N 0.03781 0.40582 0.82675 1.00000
  N45 N 0.42093 0.28894 0.32675 1.00000
  N46 N 0.03781 0.63199 0.71106 1.00000
  N47 N 0.67325 0.46219 0.59418 1.00000
  N48 N 0.28894 0.86801 0.96219 1.00000

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