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Y10(TlSn)3

Alexandria ALEX

Alex-ID: agm005668447 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
Y10(TlSn)3
Alex-ID
agm005668447
元素数
3
位点数
16
空间群
P-62m (#189)
晶系
hexagonal
体积
466.89
ų
晶胞参数 a
6.6850
Å
晶胞参数 b
8.9803
Å
晶胞参数 c
8.9803
Å
α 角
120.00
°
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
Y10(TlSn)3
Y
10.00 · 62.5%
Tl
3.00 · 18.8%
Sn
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5642
eV/atom
校正后总能量
-92.7646
eV
原始总能量
-92.7646
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
13.9624
总磁矩
0.0001
μB

其他信息

原型 ID

A3B3C10_0_spg189

分解产物

Y10(TlSn)3

计算时间

2023-06-19 15:19:33.766584

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: agm005668447).

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 agm005668447
data_agm005668447
_cell_length_a     6.68499
_cell_length_b     8.98032
_cell_length_c     8.98032
_cell_angle_alpha  119.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       466.89050
_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 0.24704 0.66667 0.33333 1.00000
  Y2 Y 0.24704 0.33333 0.66667 1.00000
  Y3 Y 0.75296 0.33333 0.66667 1.00000
  Y4 Y 0.75296 0.66667 0.33333 1.00000
  Y5 Y 0.50000 0.00000 0.76135 1.00000
  Y6 Y 0.50000 0.76135 0.00000 1.00000
  Y7 Y 0.50000 0.23865 0.23865 1.00000
  Y8 Y 0.00000 1.00000 0.23818 1.00000
  Y9 Y 0.00000 0.23818 1.00000 1.00000
  Y10 Y 0.00000 0.76182 0.76182 1.00000
  Tl1 Tl 0.00000 1.00000 0.60174 1.00000
  Tl2 Tl 0.00000 0.60174 1.00000 1.00000
  Tl3 Tl 0.00000 0.39826 0.39826 1.00000
  Sn1 Sn 0.50000 1.00000 0.39706 1.00000
  Sn2 Sn 0.50000 0.39706 1.00000 1.00000
  Sn3 Sn 0.50000 0.60294 0.60294 1.00000
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