Sr(NiGe)2

Alexandria ALEX

Alex-ID: agm012016348 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Sr(NiGe)2

Alex-ID

agm012016348

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

188.00

Å³

晶胞参数 a

8.0713

晶胞参数 b

6.8367

晶胞参数 c

5.9638

α 角

77.85

β 角

55.90

γ 角

46.25

组成

元素组成（原子分数）

组成信息

化学式

Sr(NiGe)2

2.00 · 20.0%

4.00 · 40.0%

能量与稳定性

凸包上方能量

0.0241

eV/atom

形成能

-0.4886

eV/atom

校正后总能量

-49.8701

原始总能量

-49.8701

电子结构

间接带隙

0.0000

直接带隙

0.0402

费米能级态密度

5.9988

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2_14_spg70

分解产物

Sr(NiGe)2

计算时间

2025-01-21 05:45:24

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: agm012016348).

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 agm012016348
data_agm012016348
_cell_length_a     8.07135
_cell_length_b     6.83668
_cell_length_c     5.96375
_cell_angle_alpha  77.85214
_cell_angle_beta   55.90031
_cell_angle_gamma  46.24755
_cell_volume       187.99658
_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
  Sr1 Sr 0.50000 0.50000 0.50000 1.00000
  Sr2 Sr 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.89118 0.89118 0.10882 1.00000
  Ni2 Ni 0.10882 0.10882 0.89118 1.00000
  Ni3 Ni 0.14118 0.14118 0.35882 1.00000
  Ni4 Ni 0.35882 0.35882 0.14118 1.00000
  Ge1 Ge 0.81316 0.18684 0.81316 1.00000
  Ge2 Ge 0.18684 0.81316 0.18684 1.00000
  Ge3 Ge 0.43684 0.06316 0.43684 1.00000
  Ge4 Ge 0.06316 0.43684 0.06316 1.00000

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