SmNpMnN3

Alexandria ALEX

Alex-ID: agm019794878 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

SmNpMnN3

Alex-ID

agm019794878

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

154.94

Å³

晶胞参数 a

6.6621

晶胞参数 b

6.6621

晶胞参数 c

6.8070

α 角

75.29

β 角

75.29

γ 角

32.12

组成

元素组成（原子分数）

组成信息

化学式

SmNpMnN3

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2895

eV/atom

校正后总能量

-116.8570

原始总能量

-116.8570

电子结构

间接带隙

0.0000

直接带隙

0.0125

费米能级态密度

13.2865

总磁矩

1.8405

μB

其他信息

原型 ID

ABCD3_53_spg12

分解产物

SmNpMnN3

计算时间

2024-09-14 04:21:22.897669

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: agm019794878).

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 agm019794878
data_agm019794878
_cell_length_a     6.66207
_cell_length_b     6.66207
_cell_length_c     6.80698
_cell_angle_alpha  75.29475
_cell_angle_beta   75.29475
_cell_angle_gamma  32.12336
_cell_volume       154.94173
_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
  Sm1 Sm 0.64245 0.64245 0.42968 1.00000
  Sm2 Sm 0.35755 0.35755 0.57032 1.00000
  Np1 Np 0.35139 0.35139 0.07623 1.00000
  Np2 Np 0.64861 0.64861 0.92377 1.00000
  Mn1 Mn 0.99834 0.99834 0.77951 1.00000
  Mn2 Mn 0.00166 0.00166 0.22049 1.00000
  N1 N 0.83107 0.83107 0.85061 1.00000
  N2 N 0.83804 0.83804 0.30862 1.00000
  N3 N 0.49719 0.49719 0.76843 1.00000
  N4 N 0.16196 0.16196 0.69138 1.00000
  N5 N 0.50281 0.50281 0.23157 1.00000
  N6 N 0.16893 0.16893 0.14939 1.00000

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