Np7(SbH6)2

Alexandria ALEX

Alex-ID: agm005673265 · 空间群: P-3 (#147)

Alexandria Database API

基础信息

化学式

Np7(SbH6)2

Alex-ID

agm005673265

元素数

位点数

空间群

P-3 (#147)

晶系

trigonal

体积

269.27

Å³

晶胞参数 a

3.9469

晶胞参数 b

8.8756

晶胞参数 c

8.8756

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

Np7(SbH6)2

7.00 · 33.3%

2.00 · 9.5%

12.00 · 57.1%

能量与稳定性

凸包上方能量

0.0561

eV/atom

形成能

-0.2889

eV/atom

校正后总能量

-143.7737

原始总能量

-143.7737

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

38.6072

总磁矩

30.1356

μB

其他信息

原型 ID

A2B7C12_16_spg147

分解产物

Np2SbH2 Np2Sb NpH3

计算时间

2023-06-22 08:32:04.480283

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: agm005673265).

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 agm005673265
data_agm005673265
_cell_length_a     3.94691
_cell_length_b     8.87557
_cell_length_c     8.87557
_cell_angle_alpha  120.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00001
_cell_volume       269.26542
_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 0.50000 0.00000 0.00000 1.00000
  Np2 Np 0.24113 0.93134 0.31318 1.00000
  Np3 Np 0.24113 0.38184 0.06866 1.00000
  Np4 Np 0.24113 0.68682 0.61816 1.00000
  Np5 Np 0.75887 0.06866 0.68682 1.00000
  Np6 Np 0.75887 0.61816 0.93134 1.00000
  Np7 Np 0.75887 0.31318 0.38184 1.00000
  Sb1 Sb 0.25488 0.33333 0.66667 1.00000
  Sb2 Sb 0.74512 0.66667 0.33333 1.00000
  H1 H 0.25696 0.64049 0.07229 1.00000
  H2 H 0.25696 0.43181 0.35951 1.00000
  H3 H 0.25696 0.92771 0.56819 1.00000
  H4 H 0.74304 0.35951 0.92771 1.00000
  H5 H 0.74304 0.56819 0.64049 1.00000
  H6 H 0.74304 0.07229 0.43181 1.00000
  H7 H 0.25901 0.15757 0.26742 1.00000
  H8 H 0.25901 0.10985 0.84243 1.00000
  H9 H 0.25901 0.73258 0.89015 1.00000
  H10 H 0.74099 0.84243 0.73258 1.00000
  H11 H 0.74099 0.89015 0.15757 1.00000
  H12 H 0.74099 0.26742 0.10985 1.00000

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