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YAgSn

Alexandria ALEX

Alex-ID: agm003151908 · 空间群: Cm (#8)

基础信息

化学式
YAgSn
Alex-ID
agm003151908
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
145.19
ų
晶胞参数 a
4.5867
Å
晶胞参数 b
6.2187
Å
晶胞参数 c
5.5839
Å
α 角
89.88
°
β 角
65.73
°
γ 角
90.05
°

组成

元素组成(原子分数)
组成信息
化学式
YAgSn
Y
2.00 · 33.3%
Sn
2.00 · 33.3%
Ag
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1720
eV/atom
形成能
-0.4376
eV/atom
校正后总能量
-29.2601
eV
原始总能量
-29.2601
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0095
eV
费米能级态密度
3.3696
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8_spg63

分解产物

YAgSn

计算时间

2015-04-27 22:15:11

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: agm003151908).

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 agm003151908
data_agm003151908
_cell_length_a     4.58674
_cell_length_b     6.21871
_cell_length_c     5.58389
_cell_angle_alpha  89.88408
_cell_angle_beta   65.72507
_cell_angle_gamma  90.04992
_cell_volume       145.18985
_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 0.94371 0.97582 0.58484 1.00000
  Y2 Y 0.56407 0.40802 0.34452 1.00000
  Sn1 Sn 0.24690 0.17022 0.97890 1.00000
  Sn2 Sn 0.86915 0.49171 0.73400 1.00000
  Ag1 Ag 0.63760 0.89924 0.19665 1.00000
  Ag2 Ag 0.25962 0.69339 0.95294 1.00000
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