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Sr(Y3Tl4)2

Alexandria ALEX

Alex-ID: agm072148917 · 空间群: R-3 (#148)

基础信息

化学式
Sr(Y3Tl4)2
Alex-ID
agm072148917
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
459.96
ų
晶胞参数 a
8.1026
Å
晶胞参数 b
8.1026
Å
晶胞参数 c
8.1026
Å
α 角
70.84
°
β 角
70.84
°
γ 角
70.84
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(Y3Tl4)2
Sr
1.00 · 6.7%
Y
6.00 · 40.0%
Tl
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1536
eV/atom
形成能
-0.2176
eV/atom
校正后总能量
-62.6616
eV
原始总能量
-62.6616
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
10.2131
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_45_spg148

分解产物

YTl SrTl2

计算时间

2024-10-07 08:22:03.284962

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: agm072148917).

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 agm072148917
data_agm072148917
_cell_length_a     8.10264
_cell_length_b     8.10264
_cell_length_c     8.10264
_cell_angle_alpha  70.84341
_cell_angle_beta   70.84341
_cell_angle_gamma  70.84341
_cell_volume       459.96144
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.16202 0.65725 0.41304 1.00000
  Y2 Y 0.41304 0.16202 0.65725 1.00000
  Y3 Y 0.65725 0.41304 0.16202 1.00000
  Y4 Y 0.83798 0.34275 0.58696 1.00000
  Y5 Y 0.58696 0.83798 0.34275 1.00000
  Y6 Y 0.34275 0.58696 0.83798 1.00000
  Tl1 Tl 0.29531 0.29531 0.29531 1.00000
  Tl2 Tl 0.70469 0.70469 0.70469 1.00000
  Tl3 Tl 0.83044 0.03772 0.43152 1.00000
  Tl4 Tl 0.43152 0.83044 0.03772 1.00000
  Tl5 Tl 0.03772 0.43152 0.83044 1.00000
  Tl6 Tl 0.16956 0.96228 0.56848 1.00000
  Tl7 Tl 0.56848 0.16956 0.96228 1.00000
  Tl8 Tl 0.96228 0.56848 0.16956 1.00000
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