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Tm10Sn20Ru9

Alexandria ALEX

Alex-ID: agm009756597 · 空间群: P4/nmm (#129)

Alexandria Database API

基础信息

化学式
Tm10Sn20Ru9
Alex-ID
agm009756597
元素数
3
位点数
78
空间群
P4/nmm (#129)
晶系
tetragonal
体积
1,700.98
ų
晶胞参数 a
13.7507
Å
晶胞参数 b
13.7507
Å
晶胞参数 c
8.9960
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Tm10Sn20Ru9
Tm
20.00 · 25.6%
Sn
40.00 · 51.3%
Ru
18.00 · 23.1%

能量与稳定性

凸包上方能量
0.0622
eV/atom
形成能
-0.4647
eV/atom
校正后总能量
-452.7546
eV
原始总能量
-452.7546
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
40.3291
总磁矩
0.0000
μB

其他信息

原型 ID

A9B10C20_1_spg129

分解产物

Tm7Sn23Ru6 TmSn2 TmSnRu

计算时间

2024-06-05 15:16:10.024652

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: agm009756597).

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 agm009756597
data_agm009756597
_cell_length_a     13.75069
_cell_length_b     13.75069
_cell_length_c     8.99601
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1700.97780
_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 0.79887 0.29887 0.73427 1.00000
  Tm2 Tm 0.00000 0.50000 0.62604 1.00000
  Tm3 Tm 0.27824 0.50000 0.23214 1.00000
  Tm4 Tm 0.70113 0.20113 0.26573 1.00000
  Tm5 Tm 0.79887 0.70113 0.73427 1.00000
  Tm6 Tm 0.50000 0.00000 0.84329 1.00000
  Tm7 Tm 0.22176 0.00000 0.76786 1.00000
  Tm8 Tm 0.77824 0.00000 0.76786 1.00000
  Tm9 Tm 0.70113 0.79887 0.26573 1.00000
  Tm10 Tm 0.50000 0.00000 0.37396 1.00000
  Tm11 Tm 0.29887 0.79887 0.26573 1.00000
  Tm12 Tm 0.20113 0.70113 0.73427 1.00000
  Tm13 Tm 0.50000 0.72176 0.76786 1.00000
  Tm14 Tm 0.00000 0.77824 0.23214 1.00000
  Tm15 Tm 0.29887 0.20113 0.26573 1.00000
  Tm16 Tm 0.00000 0.22176 0.23214 1.00000
  Tm17 Tm 0.20113 0.29887 0.73427 1.00000
  Tm18 Tm 0.00000 0.50000 0.15671 1.00000
  Tm19 Tm 0.72176 0.50000 0.23214 1.00000
  Tm20 Tm 0.50000 0.27824 0.76786 1.00000
  Sn1 Sn 0.13875 0.13875 0.50000 1.00000
  Sn2 Sn 0.63875 0.36125 0.50000 1.00000
  Sn3 Sn 0.50000 0.61371 0.24010 1.00000
  Sn4 Sn 0.50000 0.16359 0.10568 1.00000
  Sn5 Sn 0.00000 0.11371 0.75990 1.00000
  Sn6 Sn 0.16359 0.50000 0.89432 1.00000
  Sn7 Sn 0.33641 0.00000 0.10568 1.00000
  Sn8 Sn 0.63875 0.63875 0.50000 1.00000
  Sn9 Sn 0.88629 0.00000 0.24010 1.00000
  Sn10 Sn 0.87068 0.37068 0.40212 1.00000
  Sn11 Sn 0.13875 0.86125 0.50000 1.00000
  Sn12 Sn 0.37068 0.87068 0.59788 1.00000
  Sn13 Sn 0.83641 0.50000 0.89432 1.00000
  Sn14 Sn 0.62932 0.12932 0.59788 1.00000
  Sn15 Sn 0.86125 0.86125 0.50000 1.00000
  Sn16 Sn 0.50000 0.83641 0.10568 1.00000
  Sn17 Sn 0.65552 0.34448 0.00000 1.00000
  Sn18 Sn 0.00000 0.33641 0.89432 1.00000
  Sn19 Sn 0.11371 0.00000 0.24010 1.00000
  Sn20 Sn 0.62932 0.87068 0.59788 1.00000
  Sn21 Sn 0.86125 0.13875 0.50000 1.00000
  Sn22 Sn 0.65552 0.65552 0.00000 1.00000
  Sn23 Sn 0.34448 0.65552 0.00000 1.00000
  Sn24 Sn 0.36125 0.63875 0.50000 1.00000
  Sn25 Sn 0.61371 0.50000 0.75990 1.00000
  Sn26 Sn 0.00000 0.88629 0.75990 1.00000
  Sn27 Sn 0.12932 0.62932 0.40212 1.00000
  Sn28 Sn 0.36125 0.36125 0.50000 1.00000
  Sn29 Sn 0.87068 0.62932 0.40212 1.00000
  Sn30 Sn 0.66359 0.00000 0.10568 1.00000
  Sn31 Sn 0.12932 0.37068 0.40212 1.00000
  Sn32 Sn 0.00000 0.66359 0.89432 1.00000
  Sn33 Sn 0.15552 0.84448 0.00000 1.00000
  Sn34 Sn 0.15552 0.15552 0.00000 1.00000
  Sn35 Sn 0.38629 0.50000 0.75990 1.00000
  Sn36 Sn 0.50000 0.38629 0.24010 1.00000
  Sn37 Sn 0.84448 0.84448 0.00000 1.00000
  Sn38 Sn 0.84448 0.15552 0.00000 1.00000
  Sn39 Sn 0.37068 0.12932 0.59788 1.00000
  Sn40 Sn 0.34448 0.34448 0.00000 1.00000
  Ru1 Ru 0.50000 0.76870 0.41667 1.00000
  Ru2 Ru 0.73130 0.00000 0.41667 1.00000
  Ru3 Ru 0.84512 0.65488 0.09265 1.00000
  Ru4 Ru 0.76870 0.50000 0.58333 1.00000
  Ru5 Ru 0.15488 0.65488 0.09265 1.00000
  Ru6 Ru 0.15488 0.34512 0.09265 1.00000
  Ru7 Ru 0.65488 0.15488 0.90735 1.00000
  Ru8 Ru 0.65488 0.84512 0.90735 1.00000
  Ru9 Ru 0.00000 0.26870 0.58333 1.00000
  Ru10 Ru 0.84512 0.34512 0.09265 1.00000
  Ru11 Ru 0.34512 0.84512 0.90735 1.00000
  Ru12 Ru 0.50000 0.23130 0.41667 1.00000
  Ru13 Ru 0.50000 0.50000 0.00000 1.00000
  Ru14 Ru 0.34512 0.15488 0.90735 1.00000
  Ru15 Ru 0.23130 0.50000 0.58333 1.00000
  Ru16 Ru 0.00000 0.00000 0.00000 1.00000
  Ru17 Ru 0.26870 0.00000 0.41667 1.00000
  Ru18 Ru 0.00000 0.73130 0.58333 1.00000
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