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TiV7Si4

Alexandria ALEX

Alex-ID: agm003664593 · 空间群: C2/m (#12)

基础信息

化学式
TiV7Si4
Alex-ID
agm003664593
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
169.85
ų
晶胞参数 a
4.4401
Å
晶胞参数 b
8.3365
Å
晶胞参数 c
5.2537
Å
α 角
82.51
°
β 角
65.00
°
γ 角
74.56
°

组成

元素组成(原子分数)
组成信息
化学式
TiV7Si4
Ti
1.00 · 8.3%
V
7.00 · 58.3%
Si
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.4970
eV/atom
形成能
-0.0856
eV/atom
校正后总能量
-94.4441
eV
原始总能量
-94.4441
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
8.3955
总磁矩
-0.0001
μB

其他信息

原型 ID

AB4C7_85_spg12

分解产物

Ti3V2Si3 V3Si V5Si3

计算时间

2022-04-20 14:43:39.716394

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: agm003664593).

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 agm003664593
data_agm003664593
_cell_length_a     4.44009
_cell_length_b     8.33646
_cell_length_c     5.25365
_cell_angle_alpha  82.51387
_cell_angle_beta   65.00297
_cell_angle_gamma  74.55547
_cell_volume       169.84682
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.78636 0.91238 0.51491 1.00000
  V2 V 0.21364 0.08762 0.48509 1.00000
  V3 V 0.03682 0.62427 0.30210 1.00000
  V4 V 0.96318 0.37573 0.69790 1.00000
  V5 V 0.35125 0.54074 0.75676 1.00000
  V6 V 0.50000 0.00000 0.00000 1.00000
  V7 V 0.64875 0.45926 0.24324 1.00000
  Si1 Si 0.58212 0.22527 0.61049 1.00000
  Si2 Si 0.41788 0.77473 0.38951 1.00000
  Si3 Si 0.71768 0.68411 0.88052 1.00000
  Si4 Si 0.28232 0.31589 0.11948 1.00000
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