Ni5(GeS)2

Alexandria ALEX

Alex-ID: agm009727126 · 空间群: Cmce (#64)

Alexandria Database API

基础信息

化学式

Ni5(GeS)2

Alex-ID

agm009727126

元素数

位点数

空间群

Cmce (#64)

晶系

orthorhombic

体积

259.13

Å³

晶胞参数 a

6.1992

晶胞参数 b

6.1992

晶胞参数 c

7.7886

α 角

90.00

β 角

90.00

γ 角

120.03

组成

元素组成（原子分数）

组成信息

化学式

Ni5(GeS)2

10.00 · 55.6%

4.00 · 22.2%

能量与稳定性

凸包上方能量

0.2092

eV/atom

形成能

-0.2846

eV/atom

校正后总能量

-97.9413

原始总能量

-95.2875

电子结构

间接带隙

0.0000

直接带隙

0.0032

费米能级态密度

14.9751

总磁矩

0.0000

μB

其他信息

原型 ID

A2B2C5_59_spg64

分解产物

NiGeS Ni5Ge3 NiS

计算时间

2024-04-06 15:06:35

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: agm009727126).

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 agm009727126
data_agm009727126
_cell_length_a     6.19919
_cell_length_b     6.19919
_cell_length_c     7.78861
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.03076
_cell_volume       259.13498
_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
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.50000 1.00000
  Ni3 Ni 0.55451 0.79516 0.91381 1.00000
  Ni4 Ni 0.20484 0.44549 0.08619 1.00000
  Ni5 Ni 0.70484 0.94549 0.41381 1.00000
  Ni6 Ni 0.05451 0.29516 0.58619 1.00000
  Ni7 Ni 0.44549 0.20484 0.08619 1.00000
  Ni8 Ni 0.79516 0.55451 0.91381 1.00000
  Ni9 Ni 0.29516 0.05451 0.58619 1.00000
  Ni10 Ni 0.94549 0.70484 0.41381 1.00000
  Ge1 Ge 0.85652 0.85652 0.68408 1.00000
  Ge2 Ge 0.14348 0.14348 0.31592 1.00000
  Ge3 Ge 0.64348 0.64348 0.18408 1.00000
  Ge4 Ge 0.35652 0.35652 0.81592 1.00000
  S1 S 0.78885 0.21115 0.00000 1.00000
  S2 S 0.28885 0.71115 0.50000 1.00000
  S3 S 0.21115 0.78885 0.00000 1.00000
  S4 S 0.71115 0.28885 0.50000 1.00000

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