NaNb5Se8

Alexandria ALEX

Alex-ID: agm006115077 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

NaNb5Se8

Alex-ID

agm006115077

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

295.45

Å³

晶胞参数 a

3.4760

晶胞参数 b

9.4148

晶胞参数 c

9.4711

α 角

103.90

β 角

100.57

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

NaNb5Se8

1.00 · 7.1%

5.00 · 35.7%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0540

eV/atom

形成能

-0.8803

eV/atom

校正后总能量

-91.9162

原始总能量

-91.9162

电子结构

间接带隙

0.0000

直接带隙

0.0155

费米能级态密度

5.9142

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C8_3_spg8

分解产物

Na9(NbSe2)14 Na(NbSe2)4 Nb3Se4

计算时间

2023-08-11 05:12:51.939351

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: agm006115077).

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 agm006115077
data_agm006115077
_cell_length_a     3.47600
_cell_length_b     9.41483
_cell_length_c     9.47106
_cell_angle_alpha  103.89735
_cell_angle_beta   100.57405
_cell_angle_gamma  90.00001
_cell_volume       295.45161
_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
  Na1 Na 0.49986 0.50016 0.99972 1.00000
  Nb1 Nb 0.28686 0.62988 0.57372 1.00000
  Nb2 Nb 0.71312 0.37013 0.42624 1.00000
  Nb3 Nb 0.36057 0.00340 0.72113 1.00000
  Nb4 Nb 0.63949 0.99656 0.27897 1.00000
  Nb5 Nb 0.00002 0.99997 0.00004 1.00000
  Se1 Se 0.24146 0.15886 0.48293 1.00000
  Se2 Se 0.75857 0.84117 0.51714 1.00000
  Se3 Se 0.14827 0.50343 0.29654 1.00000
  Se4 Se 0.85170 0.49656 0.70339 1.00000
  Se5 Se 0.08175 0.80182 0.16350 1.00000
  Se6 Se 0.91830 0.19815 0.83660 1.00000
  Se7 Se 0.42895 0.80272 0.85790 1.00000
  Se8 Se 0.57109 0.19721 0.14218 1.00000

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