Y3GaSi2

Alexandria ALEX

Alex-ID: agm005737372 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Y3GaSi2

Alex-ID

agm005737372

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

547.69

Å³

晶胞参数 a

4.1239

晶胞参数 b

11.5523

晶胞参数 c

11.4962

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

Y3GaSi2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0958

eV/atom

形成能

-0.7118

eV/atom

校正后总能量

-150.1421

原始总能量

-150.1421

电子结构

间接带隙

0.0000

直接带隙

0.0229

费米能级态密度

14.2446

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_315_spg62

分解产物

Y2GaSi YSi

计算时间

2023-08-24 22:24:58.226394

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: agm005737372).

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 agm005737372
data_agm005737372
_cell_length_a     4.12387
_cell_length_b     11.55234
_cell_length_c     11.49625
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       547.68572
_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 0.38009 0.05667 1.00000
  Y2 Y 0.75000 0.61991 0.94333 1.00000
  Y3 Y 0.75000 0.88009 0.44333 1.00000
  Y4 Y 0.25000 0.11991 0.55667 1.00000
  Y5 Y 0.25000 0.69833 0.19991 1.00000
  Y6 Y 0.75000 0.30167 0.80009 1.00000
  Y7 Y 0.75000 0.19833 0.30009 1.00000
  Y8 Y 0.25000 0.80167 0.69991 1.00000
  Y9 Y 0.25000 0.43838 0.37580 1.00000
  Y10 Y 0.75000 0.56162 0.62420 1.00000
  Y11 Y 0.75000 0.93838 0.12420 1.00000
  Y12 Y 0.25000 0.06162 0.87580 1.00000
  Ga1 Ga 0.25000 0.13326 0.13456 1.00000
  Ga2 Ga 0.75000 0.86674 0.86544 1.00000
  Ga3 Ga 0.75000 0.63326 0.36544 1.00000
  Ga4 Ga 0.25000 0.36674 0.63456 1.00000
  Si1 Si 0.25000 0.68548 0.47967 1.00000
  Si2 Si 0.75000 0.31452 0.52033 1.00000
  Si3 Si 0.75000 0.18548 0.02033 1.00000
  Si4 Si 0.25000 0.81452 0.97967 1.00000
  Si5 Si 0.25000 0.00315 0.31251 1.00000
  Si6 Si 0.75000 0.99685 0.68749 1.00000
  Si7 Si 0.75000 0.50315 0.18749 1.00000
  Si8 Si 0.25000 0.49685 0.81251 1.00000

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