Nb3(CuSe3)2

Alexandria ALEX

Alex-ID: agm005265437 · 空间群: Cmc2_1 (#36)

Alexandria Database API

基础信息

化学式

Nb3(CuSe3)2

Alex-ID

agm005265437

元素数

位点数

空间群

Cmc2_1 (#36)

晶系

orthorhombic

体积

448.19

Å³

晶胞参数 a

9.3492

晶胞参数 b

9.3492

晶胞参数 c

13.8214

α 角

90.00

β 角

90.00

γ 角

158.22

组成

元素组成（原子分数）

组成信息

化学式

Nb3(CuSe3)2

6.00 · 27.3%

4.00 · 18.2%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0110

eV/atom

形成能

-0.6896

eV/atom

校正后总能量

-134.1162

原始总能量

-134.1162

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

10.9792

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_58_spg36

分解产物

Nb7Se12 NbCu3Se4 Cu

计算时间

2023-05-08 21:52:02.169183

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: agm005265437).

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 agm005265437
data_agm005265437
_cell_length_a     9.34919
_cell_length_b     9.34919
_cell_length_c     13.82144
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.22343
_cell_volume       448.18910
_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
  Nb1 Nb 0.27807 0.72193 0.24733 1.00000
  Nb2 Nb 0.60853 0.39147 0.24998 1.00000
  Nb3 Nb 0.94361 0.05639 0.25304 1.00000
  Nb4 Nb 0.72193 0.27807 0.74733 1.00000
  Nb5 Nb 0.05639 0.94361 0.75304 1.00000
  Nb6 Nb 0.39147 0.60853 0.74998 1.00000
  Cu1 Cu 0.28084 0.71916 0.03730 1.00000
  Cu2 Cu 0.05346 0.94654 0.96165 1.00000
  Cu3 Cu 0.71916 0.28084 0.53730 1.00000
  Cu4 Cu 0.94654 0.05346 0.46165 1.00000
  Se1 Se 0.28264 0.71736 0.62654 1.00000
  Se2 Se 0.60684 0.39316 0.62974 1.00000
  Se3 Se 0.94670 0.05330 0.63142 1.00000
  Se4 Se 0.72136 0.27864 0.36659 1.00000
  Se5 Se 0.05904 0.94096 0.37262 1.00000
  Se6 Se 0.38302 0.61698 0.37379 1.00000
  Se7 Se 0.71736 0.28264 0.12654 1.00000
  Se8 Se 0.05330 0.94670 0.13142 1.00000
  Se9 Se 0.39316 0.60684 0.12974 1.00000
  Se10 Se 0.27864 0.72136 0.86659 1.00000
  Se11 Se 0.61698 0.38302 0.87379 1.00000
  Se12 Se 0.94096 0.05904 0.87262 1.00000

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