Ti3V3Si5

Alexandria ALEX

Alex-ID: agm008294736 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

Ti3V3Si5

Alex-ID

agm008294736

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

306.54

Å³

晶胞参数 a

9.3051

晶胞参数 b

9.3051

晶胞参数 c

7.6501

α 角

65.60

β 角

114.40

γ 角

149.19

组成

元素组成（原子分数）

组成信息

化学式

Ti3V3Si5

6.00 · 27.3%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0067

eV/atom

形成能

-0.7221

eV/atom

校正后总能量

-172.1971

原始总能量

-172.1971

电子结构

间接带隙

0.0000

直接带隙

0.0207

费米能级态密度

10.3305

总磁矩

0.0000

μB

其他信息

原型 ID

A3B3C5_120_spg12

分解产物

Ti4VSi4 Ti2V4Si5 TiSi

计算时间

2024-11-28 00:20:17.251551

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: agm008294736).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm008294736
data_agm008294736
_cell_length_a     9.30512
_cell_length_b     9.30512
_cell_length_c     7.65010
_cell_angle_alpha  65.60458
_cell_angle_beta   114.39542
_cell_angle_gamma  149.19156
_cell_volume       306.54209
_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 0.35843 0.64157 0.74437 1.00000
  Ti2 Ti 0.64157 0.35843 0.25563 1.00000
  Ti3 Ti 0.14191 0.85809 0.02918 1.00000
  Ti4 Ti 0.85809 0.14191 0.97082 1.00000
  Ti5 Ti 0.06523 0.93477 0.32064 1.00000
  Ti6 Ti 0.93477 0.06523 0.67936 1.00000
  V1 V 0.43883 0.05924 0.68954 1.00000
  V2 V 0.05924 0.43883 0.31046 1.00000
  V3 V 0.56117 0.94076 0.31046 1.00000
  V4 V 0.94076 0.56117 0.68954 1.00000
  V5 V 0.43623 0.56377 0.19089 1.00000
  V6 V 0.56377 0.43623 0.80911 1.00000
  Si1 Si 0.74547 0.74547 0.00000 1.00000
  Si2 Si 0.25453 0.25453 0.00000 1.00000
  Si3 Si 0.21581 0.78419 0.41976 1.00000
  Si4 Si 0.78419 0.21581 0.58024 1.00000
  Si5 Si 0.28664 0.71336 0.99102 1.00000
  Si6 Si 0.71336 0.28664 0.00898 1.00000
  Si7 Si 0.43571 0.56429 0.51914 1.00000
  Si8 Si 0.56429 0.43571 0.48086 1.00000
  Si9 Si 0.06594 0.93406 0.65514 1.00000
  Si10 Si 0.93406 0.06594 0.34486 1.00000

获取直接链接