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Ti4VS5

Alexandria ALEX

Alex-ID: agm003658810 · 空间群: I4 (#79)

基础信息

化学式
Ti4VS5
Alex-ID
agm003658810
元素数
3
位点数
10
空间群
I4 (#79)
晶系
tetragonal
体积
151.40
ų
晶胞参数 a
5.0821
Å
晶胞参数 b
6.0207
Å
晶胞参数 c
6.0207
Å
α 角
79.74
°
β 角
65.04
°
γ 角
65.04
°

组成

元素组成(原子分数)
组成信息
化学式
Ti4VS5
Ti
4.00 · 40.0%
V
1.00 · 10.0%
S
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.2617
eV/atom
形成能
-1.4438
eV/atom
校正后总能量
-75.7731
eV
原始总能量
-72.4558
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
8.6131
总磁矩
0.6306
μB

其他信息

原型 ID

AB4C5_149_spg79

分解产物

Ti3S4 V5S4 TiS

计算时间

2022-04-08 04:36:15.582501

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: agm003658810).

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 agm003658810
data_agm003658810
_cell_length_a     5.08209
_cell_length_b     6.02066
_cell_length_c     6.02066
_cell_angle_alpha  79.73913
_cell_angle_beta   65.03562
_cell_angle_gamma  65.03562
_cell_volume       151.40253
_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 0.36427 0.37036 0.82770 1.00000
  Ti2 Ti 0.73463 0.82770 0.62964 1.00000
  Ti3 Ti 0.19198 0.17230 0.37036 1.00000
  Ti4 Ti 0.56234 0.62964 0.17230 1.00000
  V1 V 0.11476 0.00000 0.00000 1.00000
  S1 S 0.89158 0.38883 0.78713 1.00000
  S2 S 0.28040 0.78713 0.61117 1.00000
  S3 S 0.67871 0.21287 0.38883 1.00000
  S4 S 0.06754 0.61117 0.21287 1.00000
  S5 S 0.62409 0.00000 0.00000 1.00000
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