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Tm5Sc2Sn5

Alexandria ALEX

Alex-ID: agm003373789 · 空间群: C2/m (#12)

基础信息

化学式
Tm5Sc2Sn5
Alex-ID
agm003373789
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
323.38
ų
晶胞参数 a
4.6320
Å
晶胞参数 b
6.5613
Å
晶胞参数 c
12.6716
Å
α 角
114.37
°
β 角
90.00
°
γ 角
110.67
°

组成

元素组成(原子分数)
组成信息
化学式
Tm5Sc2Sn5
Tm
5.00 · 41.7%
Sc
2.00 · 16.7%
Sn
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.2217
eV/atom
形成能
-0.4899
eV/atom
校正后总能量
-60.9140
eV
原始总能量
-60.9140
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
8.5100
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_59_spg12

分解产物

Tm4Sc2Sn5 Tm3Sc2Sn3 Tm5Sn4

计算时间

2022-02-08 21:22:06.075635

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: agm003373789).

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 agm003373789
data_agm003373789
_cell_length_a     4.63202
_cell_length_b     6.56126
_cell_length_c     12.67156
_cell_angle_alpha  114.37203
_cell_angle_beta   90.00000
_cell_angle_gamma  110.66985
_cell_volume       323.38321
_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
  Tm1 Tm 0.50000 0.00000 0.50000 1.00000
  Tm2 Tm 0.65756 0.31511 0.01307 1.00000
  Tm3 Tm 0.67774 0.35548 0.29174 1.00000
  Tm4 Tm 0.32226 0.64452 0.70826 1.00000
  Tm5 Tm 0.34244 0.68489 0.98693 1.00000
  Sc1 Sc 0.05186 0.10372 0.78642 1.00000
  Sc2 Sc 0.94814 0.89628 0.21358 1.00000
  Sn1 Sn 0.14431 0.28861 0.44503 1.00000
  Sn2 Sn 0.69697 0.39394 0.78485 1.00000
  Sn3 Sn 0.30303 0.60606 0.21515 1.00000
  Sn4 Sn 0.85569 0.71139 0.55497 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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