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Ti3Sn7Au4

Alexandria ALEX

Alex-ID: agm009694499 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ti3Sn7Au4
Alex-ID
agm009694499
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
326.77
ų
晶胞参数 a
9.8901
Å
晶胞参数 b
9.8901
Å
晶胞参数 c
10.7713
Å
α 角
76.27
°
β 角
76.27
°
γ 角
18.63
°

组成

元素组成（原子分数）
组成信息
化学式
Ti3Sn7Au4
Ti
3.00 · 21.4%
Sn
7.00 · 50.0%
Au
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1869
eV/atom
形成能
-0.0757
eV/atom
校正后总能量
-65.8742
eV
原始总能量
-65.8742
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0057
eV
费米能级态密度
10.4101
总磁矩
0.8482
μB

其他信息

原型 ID

A3B4C7_108_spg12

分解产物

Ti2Sn3 TiAu2 SnAu

计算时间

2024-04-20 11:12:01.520609

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: agm009694499).

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 agm009694499
data_agm009694499
_cell_length_a     9.89012
_cell_length_b     9.89012
_cell_length_c     10.77134
_cell_angle_alpha  76.27103
_cell_angle_beta   76.27103
_cell_angle_gamma  18.63422
_cell_volume       326.76853
_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
  Ti1 Ti 0.69620 0.69620 0.15701 1.00000
  Ti2 Ti 0.30380 0.30380 0.84299 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Sn1 Sn 0.61356 0.61356 0.59601 1.00000
  Sn2 Sn 0.46075 0.46075 0.75606 1.00000
  Sn3 Sn 0.15397 0.15397 0.96445 1.00000
  Sn4 Sn 0.38644 0.38644 0.40399 1.00000
  Sn5 Sn 0.84603 0.84603 0.03555 1.00000
  Sn6 Sn 0.00000 0.00000 0.00000 1.00000
  Sn7 Sn 0.53925 0.53925 0.24394 1.00000
  Au1 Au 0.28851 0.28851 0.25956 1.00000
  Au2 Au 0.71149 0.71149 0.74044 1.00000
  Au3 Au 0.14134 0.14134 0.36620 1.00000
  Au4 Au 0.85866 0.85866 0.63380 1.00000
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