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Sr3TlIn

Alexandria ALEX

Alex-ID: agm005802334 · 空间群: Cmcm (#63)

基础信息

化学式
Sr3TlIn
Alex-ID
agm005802334
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
381.83
ų
晶胞参数 a
5.8172
Å
晶胞参数 b
5.8158
Å
晶胞参数 c
11.6549
Å
α 角
90.00
°
β 角
75.55
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3TlIn
Sr
6.00 · 60.0%
Tl
2.00 · 20.0%
In
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0125
eV/atom
形成能
-0.3470
eV/atom
校正后总能量
-23.8788
eV
原始总能量
-23.8788
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
6.4112
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2139_spg12

分解产物

Sr6Tl5In Sr28In11 SrIn

计算时间

2023-07-05 20:56:51.313282

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: agm005802334).

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 agm005802334
data_agm005802334
_cell_length_a     5.81715
_cell_length_b     5.81584
_cell_length_c     11.65492
_cell_angle_alpha  90.00000
_cell_angle_beta   75.54865
_cell_angle_gamma  90.00000
_cell_volume       381.82873
_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 0.75135 0.25000 0.14566 1.00000
  Sr2 Sr 0.39654 0.25000 0.85526 1.00000
  Sr3 Sr 0.57404 0.25000 0.50027 1.00000
  Sr4 Sr 0.25180 0.75000 0.14474 1.00000
  Sr5 Sr 0.89700 0.75000 0.85434 1.00000
  Sr6 Sr 0.07431 0.75000 0.49973 1.00000
  Tl1 Tl 0.66761 0.75000 0.31313 1.00000
  Tl2 Tl 0.98074 0.25000 0.68687 1.00000
  In1 In 0.48150 0.75000 0.68535 1.00000
  In2 In 0.16685 0.25000 0.31465 1.00000
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