Y2CoGe3

Alexandria ALEX

Alex-ID: agm032736703 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Y2CoGe3

Alex-ID

agm032736703

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

238.59

Å³

晶胞参数 a

8.2525

晶胞参数 b

8.2053

晶胞参数 c

5.7807

α 角

69.88

β 角

69.00

γ 角

41.13

组成

元素组成（原子分数）

组成信息

化学式

Y2CoGe3

4.00 · 33.3%

2.00 · 16.7%

6.00 · 50.0%

能量与稳定性

凸包上方能量

0.0586

eV/atom

形成能

-0.6753

eV/atom

校正后总能量

-75.9070

原始总能量

-75.9070

电子结构

间接带隙

0.0000

直接带隙

0.0151

费米能级态密度

5.6325

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_1832_spg69

分解产物

Y5(Co2Ge5)2 Y(CoGe)2 YGe

计算时间

2025-04-13 18:24:25

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: agm032736703).

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

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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 agm032736703
data_agm032736703
_cell_length_a     8.25247
_cell_length_b     8.20528
_cell_length_c     5.78069
_cell_angle_alpha  69.87512
_cell_angle_beta   68.99928
_cell_angle_gamma  41.12560
_cell_volume       238.59170
_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 0.25000 0.25000 0.25000 1.00000
  Y2 Y 0.24996 0.75004 0.75004 1.00000
  Y3 Y 0.75000 0.75000 0.75000 1.00000
  Y4 Y 0.75004 0.24996 0.24996 1.00000
  Co1 Co 0.66621 0.66621 0.33379 1.00000
  Co2 Co 0.33379 0.33379 0.66621 1.00000
  Ge1 Ge 0.82581 0.34814 0.65186 1.00000
  Ge2 Ge 0.65186 0.17419 0.82581 1.00000
  Ge3 Ge 0.17419 0.65186 0.34814 1.00000
  Ge4 Ge 0.34814 0.82581 0.17419 1.00000
  Ge5 Ge 0.17403 0.17403 0.82597 1.00000
  Ge6 Ge 0.82597 0.82597 0.17403 1.00000

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