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Y3Sc3Tl2Si

Alexandria ALEX

Alex-ID: agm032154289 · 空间群: P-62m (#189)

基础信息

化学式
Y3Sc3Tl2Si
Alex-ID
agm032154289
元素数
4
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
228.83
ų
晶胞参数 a
8.0618
Å
晶胞参数 b
8.0618
Å
晶胞参数 c
4.0655
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
Y3Sc3Tl2Si
Y
3.00 · 33.3%
Sc
3.00 · 33.3%
Tl
2.00 · 22.2%
Si
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0117
eV/atom
形成能
-0.4262
eV/atom
校正后总能量
-52.3756
eV
原始总能量
-52.3755
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
8.6421
总磁矩
4.3057
μB

其他信息

原型 ID

AB2C3D3_61_spg1

分解产物

YScTl Y5Tl3 Sc5Si3 Y

计算时间

2025-04-01 19:53:43

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: agm032154289).

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 agm032154289
data_agm032154289
_cell_length_a     8.06175
_cell_length_b     8.06175
_cell_length_c     4.06551
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       228.82570
_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 0.60522 0.00000 0.50000 1.00000
  Y2 Y 0.00000 0.60522 0.50000 1.00000
  Y3 Y 0.39478 0.39478 0.50000 1.00000
  Sc1 Sc 0.76159 0.76159 0.00000 1.00000
  Sc2 Sc 0.00000 0.23841 0.00000 1.00000
  Sc3 Sc 0.23841 0.00000 0.00000 1.00000
  Tl1 Tl 0.66667 0.33333 0.00000 1.00000
  Tl2 Tl 0.33333 0.66667 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.50000 1.00000
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