Y2GeS

Alexandria ALEX

Alex-ID: agm005663250 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式

Y2GeS

Alex-ID

agm005663250

元素数

位点数

空间群

I4_1/amd (#141)

晶系

tetragonal

体积

376.08

Å³

晶胞参数 a

5.7283

晶胞参数 b

5.7283

晶胞参数 c

11.4613

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

Y2GeS

8.00 · 50.0%

4.00 · 25.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.6776

eV/atom

校正后总能量

-113.5250

原始总能量

-110.8712

电子结构

间接带隙

0.0000

直接带隙

0.0002

费米能级态密度

3.2851

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2_790_spg15

分解产物

Y2GeS

计算时间

2023-07-13 15:26:46.586556

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: agm005663250).

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 agm005663250
data_agm005663250
_cell_length_a     5.72829
_cell_length_b     5.72830
_cell_length_c     11.46126
_cell_angle_alpha  89.99613
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       376.08203
_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 0.75009 0.00005 0.87327 1.00000
  Y2 Y 0.24991 0.99995 0.12673 1.00000
  Y3 Y 0.75009 0.49995 0.62673 1.00000
  Y4 Y 0.24991 0.50005 0.37327 1.00000
  Y5 Y 0.74992 0.49988 0.12328 1.00000
  Y6 Y 0.25008 0.50012 0.87672 1.00000
  Y7 Y 0.74992 0.00012 0.37672 1.00000
  Y8 Y 0.25008 0.99988 0.62328 1.00000
  Ge1 Ge 0.25007 0.49989 0.62500 1.00000
  Ge2 Ge 0.74993 0.50011 0.37500 1.00000
  Ge3 Ge 0.25007 0.00011 0.87500 1.00000
  Ge4 Ge 0.74993 0.99989 0.12500 1.00000
  S1 S 0.24992 0.00006 0.37501 1.00000
  S2 S 0.75008 0.99994 0.62499 1.00000
  S3 S 0.24992 0.49994 0.12499 1.00000
  S4 S 0.75008 0.50006 0.87501 1.00000

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