NpAl11Co

Alexandria ALEX

Alex-ID: agm005705181 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NpAl11Co

Alex-ID

agm005705181

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

213.69

Å³

晶胞参数 a

5.1338

晶胞参数 b

7.0692

晶胞参数 c

6.7575

α 角

82.67

β 角

67.67

γ 角

70.39

组成

元素组成（原子分数）

组成信息

化学式

NpAl11Co

1.00 · 7.7%

11.00 · 84.6%

1.00 · 7.7%

能量与稳定性

凸包上方能量

0.0556

eV/atom

形成能

-0.1303

eV/atom

校正后总能量

-62.9597

原始总能量

-62.9597

电子结构

间接带隙

0.0000

直接带隙

0.0088

费米能级态密度

10.3249

总磁矩

4.3114

μB

其他信息

原型 ID

ABC11_0_spg12

分解产物

NpAl3 Al9Co2 Al

计算时间

2023-06-29 13:44:01.804180

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: agm005705181).

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 agm005705181
data_agm005705181
_cell_length_a     5.13380
_cell_length_b     7.06918
_cell_length_c     6.75747
_cell_angle_alpha  82.67387
_cell_angle_beta   67.67491
_cell_angle_gamma  70.38530
_cell_volume       213.69393
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.28857 0.22645 0.21168 1.00000
  Al2 Al 0.71143 0.77355 0.78832 1.00000
  Al3 Al 0.49975 0.77355 0.21168 1.00000
  Al4 Al 0.50025 0.22645 0.78832 1.00000
  Al5 Al 0.36257 0.64087 0.65642 1.00000
  Al6 Al 0.63743 0.35913 0.34358 1.00000
  Al7 Al 0.98101 0.35913 0.65642 1.00000
  Al8 Al 0.01899 0.64087 0.34358 1.00000
  Al9 Al 0.00000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Al11 Al 0.00000 0.00000 0.50000 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000

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