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Ta3Ti2Sn

Alexandria ALEX

Alex-ID: agm005806572 · 空间群: C2/m (#12)

基础信息

化学式
Ta3Ti2Sn
Alex-ID
agm005806572
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
222.67
ų
晶胞参数 a
4.8067
Å
晶胞参数 b
7.6005
Å
晶胞参数 c
7.9341
Å
α 角
123.84
°
β 角
90.01
°
γ 角
108.40
°

组成

元素组成(原子分数)
组成信息
化学式
Ta3Ti2Sn
Ta
6.00 · 50.0%
Ti
4.00 · 33.3%
Sn
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1609
eV/atom
形成能
-0.0113
eV/atom
校正后总能量
-110.8366
eV
原始总能量
-110.8366
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
17.0524
总磁矩
1.7913
μB

其他信息

原型 ID

AB2C3_851_spg12

分解产物

Ti2Sn Ta

计算时间

2023-08-29 22:42:15.574865

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: agm005806572).

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 agm005806572
data_agm005806572
_cell_length_a     4.80669
_cell_length_b     7.60048
_cell_length_c     7.93407
_cell_angle_alpha  123.84470
_cell_angle_beta   90.01082
_cell_angle_gamma  108.39911
_cell_volume       222.66613
_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
  Ta1 Ta 0.29278 0.58569 0.61944 1.00000
  Ta2 Ta 0.95785 0.91534 0.61875 1.00000
  Ta3 Ta 0.61668 0.23355 0.61277 1.00000
  Ta4 Ta 0.38332 0.76645 0.38723 1.00000
  Ta5 Ta 0.04215 0.08466 0.38125 1.00000
  Ta6 Ta 0.70722 0.41431 0.38056 1.00000
  Ti1 Ti 0.54096 0.08137 0.86713 1.00000
  Ti2 Ti 0.45904 0.91863 0.13287 1.00000
  Ti3 Ti 0.79238 0.58443 0.13859 1.00000
  Ti4 Ti 0.20762 0.41557 0.86141 1.00000
  Sn1 Sn 0.86536 0.73120 0.87370 1.00000
  Sn2 Sn 0.13464 0.26880 0.12630 1.00000
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