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Ta8Ga2Sn

Alexandria ALEX

Alex-ID: agm003535289 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ta8Ga2Sn
Alex-ID
agm003535289
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
206.15
ų
晶胞参数 a
5.0707
Å
晶胞参数 b
7.0264
Å
晶胞参数 c
7.0264
Å
α 角
114.75
°
β 角
103.14
°
γ 角
103.14
°

组成

元素组成（原子分数）
组成信息
化学式
Ta8Ga2Sn
Ta
8.00 · 72.7%
Ga
2.00 · 18.2%
Sn
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.3018
eV/atom
形成能
0.1609
eV/atom
校正后总能量
-103.1129
eV
原始总能量
-103.1129
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0196
eV
费米能级态密度
7.4432
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_279_spg12

分解产物

Ta2Ga Ta3Sn Ta

计算时间

2022-03-15 07:25:01.623080

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: agm003535289).

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 agm003535289
data_agm003535289
_cell_length_a     5.07071
_cell_length_b     7.02640
_cell_length_c     7.02640
_cell_angle_alpha  114.75256
_cell_angle_beta   103.13906
_cell_angle_gamma  103.13906
_cell_volume       206.14556
_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 0.88796 0.90868 0.67743 1.00000
  Ta2 Ta 0.88796 0.67743 0.90868 1.00000
  Ta3 Ta 0.32312 0.60133 0.60133 1.00000
  Ta4 Ta 0.50000 0.76064 0.23936 1.00000
  Ta5 Ta 0.50000 0.23936 0.76064 1.00000
  Ta6 Ta 0.67688 0.39867 0.39867 1.00000
  Ta7 Ta 0.11204 0.32257 0.09132 1.00000
  Ta8 Ta 0.11204 0.09132 0.32257 1.00000
  Ga1 Ga 0.00000 0.30803 0.69197 1.00000
  Ga2 Ga 0.00000 0.69197 0.30803 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
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