Np2Si12Ir7

Alexandria ALEX

Alex-ID: agm005672084 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Np2Si12Ir7

Alex-ID

agm005672084

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

332.27

Å³

晶胞参数 a

4.0313

晶胞参数 b

9.7557

晶胞参数 c

9.7557

α 角

120.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Np2Si12Ir7

2.00 · 9.5%

12.00 · 57.1%

7.00 · 33.3%

能量与稳定性

凸包上方能量

0.1624

eV/atom

形成能

-0.4714

eV/atom

校正后总能量

-162.8838

原始总能量

-162.8838

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

22.7463

总磁矩

7.5399

μB

其他信息

原型 ID

A2B7C12_5_spg147

分解产物

Np2Si5Ir3 Si5Ir3 NpSi3Ir

计算时间

2023-06-21 09:13:55.176211

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: agm005672084).

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 agm005672084
data_agm005672084
_cell_length_a     4.03129
_cell_length_b     9.75566
_cell_length_c     9.75566
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00004
_cell_volume       332.26746
_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 0.24665 0.33333 0.66667 1.00000
  Np2 Np 0.75335 0.66667 0.33333 1.00000
  Si1 Si 0.27244 0.65829 0.09867 1.00000
  Si2 Si 0.27244 0.44038 0.34171 1.00000
  Si3 Si 0.27244 0.90133 0.55962 1.00000
  Si4 Si 0.72756 0.34171 0.90133 1.00000
  Si5 Si 0.72756 0.55962 0.65829 1.00000
  Si6 Si 0.72756 0.09867 0.44038 1.00000
  Si7 Si 0.26843 0.14079 0.26571 1.00000
  Si8 Si 0.26843 0.12493 0.85921 1.00000
  Si9 Si 0.26843 0.73429 0.87507 1.00000
  Si10 Si 0.73157 0.85921 0.73429 1.00000
  Si11 Si 0.73157 0.87507 0.14079 1.00000
  Si12 Si 0.73157 0.26571 0.12493 1.00000
  Ir1 Ir 0.50000 0.00000 0.00000 1.00000
  Ir2 Ir 0.21891 0.92720 0.32663 1.00000
  Ir3 Ir 0.21891 0.39943 0.07280 1.00000
  Ir4 Ir 0.21891 0.67337 0.60057 1.00000
  Ir5 Ir 0.78109 0.07280 0.67337 1.00000
  Ir6 Ir 0.78109 0.60057 0.92720 1.00000
  Ir7 Ir 0.78109 0.32663 0.39943 1.00000

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