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Ti8Al2Pt

Alexandria ALEX

Alex-ID: agm003526348 · 空间群: C2/m (#12)

基础信息

化学式
Ti8Al2Pt
Alex-ID
agm003526348
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
183.74
ų
晶胞参数 a
4.3719
Å
晶胞参数 b
6.7728
Å
晶胞参数 c
7.2407
Å
α 角
114.69
°
β 角
107.57
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti8Al2Pt
Ti
8.00 · 72.7%
Al
2.00 · 18.2%
Pt
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1376
eV/atom
形成能
-0.2850
eV/atom
校正后总能量
-79.8738
eV
原始总能量
-79.8738
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
14.0316
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C8_287_spg12

分解产物

Ti3Pt TiAl Ti3Al

计算时间

2022-03-13 16:10:39.221206

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: agm003526348).

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 agm003526348
data_agm003526348
_cell_length_a     4.37193
_cell_length_b     6.77276
_cell_length_c     7.24074
_cell_angle_alpha  114.68553
_cell_angle_beta   107.57163
_cell_angle_gamma  90.00000
_cell_volume       183.73794
_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 0.40917 0.56028 0.81835 1.00000
  Ti2 Ti 0.66911 0.90576 0.33823 1.00000
  Ti3 Ti 0.83257 0.77100 0.66513 1.00000
  Ti4 Ti 0.97394 0.24030 0.94787 1.00000
  Ti5 Ti 0.16743 0.22900 0.33487 1.00000
  Ti6 Ti 0.33089 0.09424 0.66177 1.00000
  Ti7 Ti 0.59083 0.43972 0.18165 1.00000
  Ti8 Ti 0.02606 0.75970 0.05213 1.00000
  Al1 Al 0.80319 0.34618 0.60638 1.00000
  Al2 Al 0.19681 0.65382 0.39362 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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