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SrTc2Sn9

Alexandria ALEX

Alex-ID: agm044453581 · 空间群: Cmmm (#65)

基础信息

化学式
SrTc2Sn9
Alex-ID
agm044453581
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
317.28
ų
晶胞参数 a
9.5262
Å
晶胞参数 b
9.5262
Å
晶胞参数 c
4.3848
Å
α 角
90.00
°
β 角
90.00
°
γ 角
127.12
°

组成

元素组成(原子分数)
组成信息
化学式
SrTc2Sn9
Sr
1.00 · 8.3%
Tc
2.00 · 16.7%
Sn
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.1114
eV/atom
形成能
-0.0416
eV/atom
校正后总能量
-58.9461
eV
原始总能量
-58.9461
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0157
eV
费米能级态密度
9.6736
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C9_8_spg191

分解产物

TcSn2 SrSn3 Sn

计算时间

2025-05-21 09:32:44

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: agm044453581).

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 agm044453581
data_agm044453581
_cell_length_a     9.52624
_cell_length_b     9.52624
_cell_length_c     4.38480
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.12300
_cell_volume       317.27558
_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 0.50000 0.50000 0.50000 1.00000
  Tc1 Tc 0.15555 0.84445 0.50000 1.00000
  Tc2 Tc 0.84445 0.15555 0.50000 1.00000
  Sn1 Sn 0.89706 0.69185 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Sn3 Sn 0.50000 0.00000 0.50000 1.00000
  Sn4 Sn 0.30815 0.10294 0.00000 1.00000
  Sn5 Sn 0.10294 0.30815 0.00000 1.00000
  Sn6 Sn 0.72520 0.27480 0.00000 1.00000
  Sn7 Sn 0.69185 0.89706 0.00000 1.00000
  Sn8 Sn 0.00000 0.50000 0.50000 1.00000
  Sn9 Sn 0.27480 0.72520 0.00000 1.00000
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