Y4(NiGe4)3

Alexandria ALEX

Alex-ID: agm011880976 · 空间群: Pmm2 (#25)

Alexandria Database API

基础信息

化学式

Y4(NiGe4)3

Alex-ID

agm011880976

元素数

位点数

空间群

Pmm2 (#25)

晶系

orthorhombic

体积

359.16

Å³

晶胞参数 a

4.0925

晶胞参数 b

4.0634

晶胞参数 c

21.5973

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y4(NiGe4)3

4.00 · 21.1%

3.00 · 15.8%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0037

eV/atom

形成能

-0.5555

eV/atom

校正后总能量

-109.1675

原始总能量

-109.1675

电子结构

间接带隙

0.0000

直接带隙

0.0399

费米能级态密度

3.6496

总磁矩

0.0000

μB

其他信息

原型 ID

A3B4C12_70_spg25

分解产物

YNiGe3 Y2NiGe4 Ge

计算时间

2024-12-22 12:58:04

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: agm011880976).

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 agm011880976
data_agm011880976
_cell_length_a     4.09251
_cell_length_b     4.06345
_cell_length_c     21.59732
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       359.15687
_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
  Y1 Y 0.00000 0.00000 0.67259 1.00000
  Y2 Y 0.00000 0.50000 0.16512 1.00000
  Y3 Y 0.00000 0.50000 0.83395 1.00000
  Y4 Y 0.00000 0.00000 0.33117 1.00000
  Ni1 Ni 0.50000 0.50000 0.38946 1.00000
  Ni2 Ni 0.50000 0.50000 0.61298 1.00000
  Ni3 Ni 0.50000 0.00000 0.10853 1.00000
  Ge1 Ge 0.50000 0.00000 0.55925 1.00000
  Ge2 Ge 0.50000 0.50000 0.05258 1.00000
  Ge3 Ge 0.50000 0.50000 0.93650 1.00000
  Ge4 Ge 0.50000 0.00000 0.44377 1.00000
  Ge5 Ge 0.50000 0.00000 0.79383 1.00000
  Ge6 Ge 0.50000 0.50000 0.28298 1.00000
  Ge7 Ge 0.50000 0.50000 0.72023 1.00000
  Ge8 Ge 0.50000 0.00000 0.21440 1.00000
  Ge9 Ge 0.00000 0.00000 0.93728 1.00000
  Ge10 Ge 0.00000 0.50000 0.44385 1.00000
  Ge11 Ge 0.00000 0.50000 0.55907 1.00000
  Ge12 Ge 0.00000 0.00000 0.05266 1.00000

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