NbNi3TeSeS2

Alexandria ALEX

Alex-ID: agm010874667 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

NbNi3TeSeS2

Alex-ID

agm010874667

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

164.24

Å³

晶胞参数 a

5.4806

晶胞参数 b

5.4806

晶胞参数 c

5.4757

α 角

88.34

β 角

88.34

γ 角

88.01

组成

元素组成（原子分数）

组成信息

化学式

NbNi3TeSeS2

1.00 · 12.5%

3.00 · 37.5%

1.00 · 12.5%

2.00 · 25.0%

能量与稳定性

凸包上方能量

0.0973

eV/atom

形成能

-0.6143

eV/atom

校正后总能量

-47.2231

原始总能量

-45.8962

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

7.7233

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD2E3_46_spg8

分解产物

Ni3Se2 Ni3Te4 Nb3NiS6 Ni3Te2

计算时间

2024-03-08 04:56:50.855864

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: agm010874667).

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 agm010874667
data_agm010874667
_cell_length_a     5.48060
_cell_length_b     5.48060
_cell_length_c     5.47569
_cell_angle_alpha  88.33599
_cell_angle_beta   88.33599
_cell_angle_gamma  88.00742
_cell_volume       164.23996
_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 0.99732 0.99732 0.98924 1.00000
  Ni1 Ni 0.01363 0.01363 0.48451 1.00000
  Ni2 Ni 0.01166 0.49376 0.03257 1.00000
  Ni3 Ni 0.49376 0.01166 0.03257 1.00000
  Te1 Te 0.72255 0.72255 0.72800 1.00000
  Se1 Se 0.26421 0.26421 0.74037 1.00000
  S1 S 0.24261 0.75425 0.24636 1.00000
  S2 S 0.75425 0.24261 0.24636 1.00000

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