导航

HEAS Data Platform · 材料科学计算数据库

Np7CoN12

Alexandria ALEX

Alex-ID: agm013208462 · 空间群: R-3 (#148)

基础信息

化学式
Np7CoN12
Alex-ID
agm013208462
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
264.25
ų
晶胞参数 a
6.5013
Å
晶胞参数 b
6.5013
Å
晶胞参数 c
6.5013
Å
α 角
98.68
°
β 角
98.68
°
γ 角
98.68
°

组成

元素组成(原子分数)
组成信息
化学式
Np7CoN12
Np
7.00 · 35.0%
Co
1.00 · 5.0%
N
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0289
eV/atom
形成能
-1.2612
eV/atom
校正后总能量
-218.3629
eV
原始总能量
-218.3629
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0117
eV
费米能级态密度
32.7611
总磁矩
16.0000
μB

其他信息

原型 ID

AB7C12_109_spg148

分解产物

Np7N12 Co

计算时间

2024-12-05 12:42:56

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: agm013208462).

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 agm013208462
data_agm013208462
_cell_length_a     6.50131
_cell_length_b     6.50131
_cell_length_c     6.50131
_cell_angle_alpha  98.68176
_cell_angle_beta   98.68176
_cell_angle_gamma  98.68176
_cell_volume       264.25230
_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 0.61733 0.09267 0.78722 1.00000
  Np2 Np 0.21278 0.38267 0.90733 1.00000
  Np3 Np 0.90733 0.21278 0.38267 1.00000
  Np4 Np 0.50000 0.50000 0.50000 1.00000
  Np5 Np 0.09267 0.78722 0.61733 1.00000
  Np6 Np 0.78722 0.61733 0.09267 1.00000
  Np7 Np 0.38267 0.90733 0.21278 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  N1 N 0.30836 0.06976 0.92872 1.00000
  N2 N 0.07128 0.69164 0.93024 1.00000
  N3 N 0.18357 0.44401 0.57187 1.00000
  N4 N 0.42813 0.81643 0.55599 1.00000
  N5 N 0.93024 0.07128 0.69164 1.00000
  N6 N 0.55599 0.42813 0.81643 1.00000
  N7 N 0.44401 0.57187 0.18357 1.00000
  N8 N 0.06976 0.92872 0.30836 1.00000
  N9 N 0.57187 0.18357 0.44401 1.00000
  N10 N 0.81643 0.55599 0.42813 1.00000
  N11 N 0.92872 0.30836 0.06976 1.00000
  N12 N 0.69164 0.93024 0.07128 1.00000
获取直接链接