导航

HEAS Data Platform · 材料科学计算数据库

Np3Mo2RhN6

Alexandria ALEX

Alex-ID: agm044688482 · 空间群: C2/m (#12)

基础信息

化学式
Np3Mo2RhN6
Alex-ID
agm044688482
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
143.76
ų
晶胞参数 a
5.8975
Å
晶胞参数 b
5.8975
Å
晶胞参数 c
5.1617
Å
α 角
79.03
°
β 角
79.03
°
γ 角
120.01
°

组成

元素组成(原子分数)
组成信息
化学式
Np3Mo2RhN6
Np
3.00 · 25.0%
Mo
2.00 · 16.7%
Rh
1.00 · 8.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.2493
eV/atom
形成能
-0.8178
eV/atom
校正后总能量
-125.3644
eV
原始总能量
-125.3644
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
13.7159
总磁矩
6.5820
μB

其他信息

原型 ID

AB2C3D6_242_spg12

分解产物

Np7N12 MoRh3 Mo15N16 NpMoN2

计算时间

2024-10-15 02:01:47.026349

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: agm044688482).

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 agm044688482
data_agm044688482
_cell_length_a     5.89748
_cell_length_b     5.89748
_cell_length_c     5.16166
_cell_angle_alpha  79.03477
_cell_angle_beta   79.03477
_cell_angle_gamma  120.01280
_cell_volume       143.75939
_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 0.83474 0.16526 0.00000 1.00000
  Np2 Np 0.16526 0.83474 0.00000 1.00000
  Np3 Np 0.50000 0.50000 0.00000 1.00000
  Mo1 Mo 0.66692 0.33308 0.50000 1.00000
  Mo2 Mo 0.33308 0.66692 0.50000 1.00000
  Rh1 Rh 0.00000 0.00000 0.50000 1.00000
  N1 N 0.58934 0.92278 0.73192 1.00000
  N2 N 0.74405 0.74405 0.26433 1.00000
  N3 N 0.41066 0.07722 0.26808 1.00000
  N4 N 0.92278 0.58934 0.73192 1.00000
  N5 N 0.25595 0.25595 0.73567 1.00000
  N6 N 0.07722 0.41066 0.26808 1.00000
获取直接链接