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NiGeRu

Alexandria ALEX

Alex-ID: agm002113003 · 空间群: Pm (#6)

基础信息

化学式
NiGeRu
Alex-ID
agm002113003
元素数
3
位点数
6
空间群
Pm (#6)
晶系
monoclinic
体积
80.38
ų
晶胞参数 a
4.2697
Å
晶胞参数 b
2.9895
Å
晶胞参数 c
6.3345
Å
α 角
90.00
°
β 角
96.19
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
NiGeRu
Ni
2.00 · 33.3%
Ge
2.00 · 33.3%
Ru
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1452
eV/atom
形成能
-0.1138
eV/atom
校正后总能量
-40.0368
eV
原始总能量
-40.0368
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0204
eV
费米能级态密度
4.7046
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_4881_spg6

分解产物

Ni3Ge Ge3Ru2 Ru

计算时间

2021-11-11 17:29:36.660373

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: agm002113003).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002113003
data_agm002113003
_cell_length_a     4.26973
_cell_length_b     2.98947
_cell_length_c     6.33451
_cell_angle_alpha  90.00000
_cell_angle_beta   96.19272
_cell_angle_gamma  90.00000
_cell_volume       80.38316
_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 0.97148 0.50000 0.84269 1.00000
  Ni2 Ni 0.27913 0.50000 0.50065 1.00000
  Ge1 Ge 0.46643 0.50000 0.15789 1.00000
  Ge2 Ge 0.83084 0.00000 0.55250 1.00000
  Ru1 Ru 0.46654 0.00000 0.83639 1.00000
  Ru2 Ru 0.96552 0.00000 0.18399 1.00000
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