Np14(TaIr2)3

Alexandria ALEX

Alex-ID: agm008445552 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Np14(TaIr2)3

Alex-ID

agm008445552

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

425.67

Å³

晶胞参数 a

9.3120

晶胞参数 b

9.3120

晶胞参数 c

6.0742

α 角

73.46

β 角

73.46

γ 角

58.77

组成

元素组成（原子分数）

组成信息

化学式

Np14(TaIr2)3

14.00 · 60.9%

3.00 · 13.0%

6.00 · 26.1%

能量与稳定性

凸包上方能量

0.1824

eV/atom

形成能

-0.0751

eV/atom

校正后总能量

-271.6215

原始总能量

-271.6215

电子结构

间接带隙

0.0000

直接带隙

0.0076

费米能级态密度

50.3577

总磁矩

1.2634

μB

其他信息

原型 ID

A3B6C14_38_spg8

分解产物

TaIr2 Np

计算时间

2024-03-09 02:54:11.898586

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: agm008445552).

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 agm008445552
data_agm008445552
_cell_length_a     9.31200
_cell_length_b     9.31200
_cell_length_c     6.07416
_cell_angle_alpha  73.46284
_cell_angle_beta   73.46284
_cell_angle_gamma  58.76712
_cell_volume       425.66608
_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 0.83342 0.83342 0.98986 1.00000
  Np2 Np 0.35781 0.86892 0.11127 1.00000
  Np3 Np 0.86892 0.35781 0.11127 1.00000
  Np4 Np 0.83255 0.83255 0.59004 1.00000
  Np5 Np 0.29385 0.82805 0.57164 1.00000
  Np6 Np 0.82805 0.29385 0.57164 1.00000
  Np7 Np 0.99558 0.99558 0.52197 1.00000
  Np8 Np 0.64373 0.64373 0.90852 1.00000
  Np9 Np 0.22172 0.59226 0.76903 1.00000
  Np10 Np 0.16951 0.16951 0.89816 1.00000
  Np11 Np 0.59226 0.22172 0.76903 1.00000
  Np12 Np 0.52407 0.00910 0.11415 1.00000
  Np13 Np 0.48416 0.48416 0.92141 1.00000
  Np14 Np 0.00910 0.52407 0.11415 1.00000
  Ta1 Ta 0.99160 0.99160 0.02293 1.00000
  Ta2 Ta 0.66939 0.66939 0.41772 1.00000
  Ta3 Ta 0.33930 0.33930 0.42156 1.00000
  Ir1 Ir 0.15233 0.68312 0.27166 1.00000
  Ir2 Ir 0.18395 0.18395 0.37616 1.00000
  Ir3 Ir 0.68312 0.15233 0.27166 1.00000
  Ir4 Ir 0.47590 0.00088 0.61552 1.00000
  Ir5 Ir 0.51081 0.51081 0.36908 1.00000
  Ir6 Ir 0.00088 0.47590 0.61552 1.00000

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