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Ti5CrSi5

Alexandria ALEX

Alex-ID: agm003672586 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ti5CrSi5
Alex-ID
agm003672586
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
171.43
ų
晶胞参数 a
4.9037
Å
晶胞参数 b
6.3342
Å
晶胞参数 c
6.2885
Å
α 角
106.42
°
β 角
90.00
°
γ 角
112.77
°

组成

元素组成（原子分数）
组成信息
化学式
Ti5CrSi5
Ti
5.00 · 45.5%
Cr
1.00 · 9.1%
Si
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.4980
eV/atom
形成能
-0.2356
eV/atom
校正后总能量
-78.8042
eV
原始总能量
-78.8042
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0042
eV
费米能级态密度
8.2403
总磁矩
0.0001
μB

其他信息

原型 ID

AB5C5_36_spg12

分解产物

Ti5Si4 Ti2Cr4Si5 TiSi

计算时间

2022-04-09 17:13:17.144122

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: agm003672586).

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 agm003672586
data_agm003672586
_cell_length_a     4.90370
_cell_length_b     6.33425
_cell_length_c     6.28853
_cell_angle_alpha  106.41650
_cell_angle_beta   90.00000
_cell_angle_gamma  112.77284
_cell_volume       171.43425
_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 0.68062 0.36124 0.31911 1.00000
  Ti2 Ti 0.60751 0.21503 0.71589 1.00000
  Ti3 Ti 0.00000 0.00000 0.50000 1.00000
  Ti4 Ti 0.39249 0.78497 0.28411 1.00000
  Ti5 Ti 0.31938 0.63876 0.68089 1.00000
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.81879 0.63759 0.08716 1.00000
  Si2 Si 0.82960 0.65921 0.69095 1.00000
  Si3 Si 0.50000 0.00000 0.00000 1.00000
  Si4 Si 0.17040 0.34079 0.30905 1.00000
  Si5 Si 0.18121 0.36241 0.91284 1.00000
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