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Y5GaSn3

Alexandria ALEX

Alex-ID: agm049567296 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Y5GaSn3
Alex-ID
agm049567296
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
480.69
ų
晶胞参数 a
9.2153
Å
晶胞参数 b
9.2153
Å
晶胞参数 c
6.5361
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Y5GaSn3
Y
10.00 · 55.6%
Ga
2.00 · 11.1%
Sn
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-0.7504
eV/atom
校正后总能量
-108.2142
eV
原始总能量
-108.2142
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
16.7989
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C5_127_spg193

分解产物

Y2GaSn Y5Sn4 Y5Sn3

计算时间

2024-11-14 17:17:01.230215

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: agm049567296).

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 agm049567296
data_agm049567296
_cell_length_a     9.21527
_cell_length_b     9.21527
_cell_length_c     6.53610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       480.69048
_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 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.50000 1.00000
  Y3 Y 0.66667 0.33333 0.00000 1.00000
  Y4 Y 0.33333 0.66667 0.50000 1.00000
  Y5 Y 0.00000 0.73811 0.75000 1.00000
  Y6 Y 0.73811 0.00000 0.75000 1.00000
  Y7 Y 0.26189 0.26189 0.75000 1.00000
  Y8 Y 0.00000 0.26189 0.25000 1.00000
  Y9 Y 0.26189 0.00000 0.25000 1.00000
  Y10 Y 0.73811 0.73811 0.25000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.00000 0.38590 0.75000 1.00000
  Sn2 Sn 0.38590 0.00000 0.75000 1.00000
  Sn3 Sn 0.61410 0.61410 0.75000 1.00000
  Sn4 Sn 0.00000 0.61410 0.25000 1.00000
  Sn5 Sn 0.61410 0.00000 0.25000 1.00000
  Sn6 Sn 0.38590 0.38590 0.25000 1.00000
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