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Sr5SmTl6

Alexandria ALEX

Alex-ID: agm006111477 · 空间群: Cmmm (#65)

基础信息

化学式
Sr5SmTl6
Alex-ID
agm006111477
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
400.98
ų
晶胞参数 a
5.7442
Å
晶胞参数 b
8.0802
Å
晶胞参数 c
9.1040
Å
α 角
90.00
°
β 角
71.61
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr5SmTl6
Sr
5.00 · 41.7%
Tl
6.00 · 50.0%
Sm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0090
eV/atom
形成能
-0.4080
eV/atom
校正后总能量
-32.2650
eV
原始总能量
-32.2650
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
6.8461
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

SmTl SrTl

计算时间

2023-09-18 19:53:49.557253

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: agm006111477).

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 agm006111477
data_agm006111477
_cell_length_a     5.74415
_cell_length_b     8.08021
_cell_length_c     9.10403
_cell_angle_alpha  89.99925
_cell_angle_beta   71.61062
_cell_angle_gamma  89.99761
_cell_volume       400.97637
_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 0.66919 0.50000 0.66162 1.00000
  Sr2 Sr 0.33045 0.00000 0.33909 1.00000
  Sr3 Sr 0.00000 0.50000 0.00000 1.00000
  Sr4 Sr 0.66955 1.00000 0.66091 1.00000
  Sr5 Sr 0.33081 0.50000 0.33838 1.00000
  Tl1 Tl 0.84003 0.76088 0.31996 1.00000
  Tl2 Tl 0.84001 0.23912 0.31996 1.00000
  Tl3 Tl 0.50000 0.23512 1.00000 1.00000
  Tl4 Tl 0.50000 0.76488 0.00000 1.00000
  Tl5 Tl 0.15999 0.76088 0.68004 1.00000
  Tl6 Tl 0.15997 0.23912 0.68004 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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