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Tm5Mg2Sn5

Alexandria ALEX

Alex-ID: agm003373802 · 空间群: C2/m (#12)

基础信息

化学式
Tm5Mg2Sn5
Alex-ID
agm003373802
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
351.10
ų
晶胞参数 a
4.0995
Å
晶胞参数 b
7.7355
Å
晶胞参数 c
12.2083
Å
α 角
109.12
°
β 角
90.00
°
γ 角
105.37
°

组成

元素组成(原子分数)
组成信息
化学式
Tm5Mg2Sn5
Tm
5.00 · 41.7%
Mg
2.00 · 16.7%
Sn
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.2301
eV/atom
形成能
-0.3702
eV/atom
校正后总能量
-50.0037
eV
原始总能量
-50.0037
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
5.3796
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_55_spg12

分解产物

Tm11Sn10 TmMgSn TmSn2

计算时间

2022-02-08 19:32:49.581645

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: agm003373802).

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 agm003373802
data_agm003373802
_cell_length_a     4.09948
_cell_length_b     7.73548
_cell_length_c     12.20828
_cell_angle_alpha  109.12174
_cell_angle_beta   90.00000
_cell_angle_gamma  105.36569
_cell_volume       351.10164
_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 0.65977 0.31953 0.03642 1.00000
  Tm3 Tm 0.74160 0.48321 0.35903 1.00000
  Tm4 Tm 0.25840 0.51679 0.64097 1.00000
  Tm5 Tm 0.34023 0.68047 0.96358 1.00000
  Mg1 Mg 0.05648 0.11297 0.78926 1.00000
  Mg2 Mg 0.94352 0.88703 0.21074 1.00000
  Sn1 Sn 0.10803 0.21606 0.40963 1.00000
  Sn2 Sn 0.69704 0.39407 0.79635 1.00000
  Sn3 Sn 0.30296 0.60593 0.20365 1.00000
  Sn4 Sn 0.89197 0.78394 0.59037 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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