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Ti8Si2Pt

Alexandria ALEX

Alex-ID: agm003526331 · 空间群: C2/m (#12)

基础信息

化学式
Ti8Si2Pt
Alex-ID
agm003526331
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
177.04
ų
晶胞参数 a
4.0222
Å
晶胞参数 b
6.7277
Å
晶胞参数 c
7.5020
Å
α 角
114.16
°
β 角
105.55
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ti8Si2Pt
Ti
8.00 · 72.7%
Si
2.00 · 18.2%
Pt
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.1169
eV/atom
形成能
-0.4905
eV/atom
校正后总能量
-85.4886
eV
原始总能量
-85.4886
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
11.7821
总磁矩
-0.0003
μB

其他信息

原型 ID

AB2C8_259_spg8

分解产物

Ti5Si3 Ti3Pt Ti

计算时间

2022-03-17 17:46:39.916077

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: agm003526331).

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 agm003526331
data_agm003526331
_cell_length_a     4.02219
_cell_length_b     6.72772
_cell_length_c     7.50200
_cell_angle_alpha  114.16255
_cell_angle_beta   105.54972
_cell_angle_gamma  90.00000
_cell_volume       177.04426
_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 0.41251 0.54606 0.82501 1.00000
  Ti2 Ti 0.67482 0.91488 0.34964 1.00000
  Ti3 Ti 0.82178 0.73355 0.64355 1.00000
  Ti4 Ti 0.96417 0.21831 0.92835 1.00000
  Ti5 Ti 0.17822 0.26645 0.35645 1.00000
  Ti6 Ti 0.32518 0.08512 0.65036 1.00000
  Ti7 Ti 0.58749 0.45394 0.17499 1.00000
  Ti8 Ti 0.03583 0.78169 0.07165 1.00000
  Si1 Si 0.80624 0.33017 0.61247 1.00000
  Si2 Si 0.19376 0.66983 0.38753 1.00000
  Pt1 Pt 0.50000 0.00000 0.00000 1.00000
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