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KTi3(VS4)2

Alexandria ALEX

Alex-ID: agm011663377 · 空间群: C2/m (#12)

基础信息

化学式
KTi3(VS4)2
Alex-ID
agm011663377
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
249.64
ų
晶胞参数 a
9.0210
Å
晶胞参数 b
9.0210
Å
晶胞参数 c
8.7188
Å
α 角
74.45
°
β 角
74.45
°
γ 角
21.45
°

组成

元素组成(原子分数)
组成信息
化学式
KTi3(VS4)2
K
1.00 · 7.1%
Ti
3.00 · 21.4%
V
2.00 · 14.3%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-1.6628
eV/atom
校正后总能量
-99.3234
eV
原始总能量
-94.0157
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
6.8821
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D8_713_spg12

分解产物

V2S3 K(TiS2)4 K3(TiS2)5 K(Ti3S4)4

计算时间

2024-04-14 13:38:29

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: agm011663377).

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 agm011663377
data_agm011663377
_cell_length_a     9.02104
_cell_length_b     9.02104
_cell_length_c     8.71878
_cell_angle_alpha  74.44881
_cell_angle_beta   74.44881
_cell_angle_gamma  21.45192
_cell_volume       249.64110
_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
  K1 K 0.00000 0.00000 0.00000 1.00000
  Ti1 Ti 0.16609 0.16609 0.50690 1.00000
  Ti2 Ti 0.83391 0.83391 0.49310 1.00000
  Ti3 Ti 0.50000 0.50000 0.50000 1.00000
  V1 V 0.21039 0.21039 0.13461 1.00000
  V2 V 0.78961 0.78961 0.86539 1.00000
  S1 S 0.08035 0.08035 0.33052 1.00000
  S2 S 0.33965 0.33965 0.99577 1.00000
  S3 S 0.25507 0.25507 0.67983 1.00000
  S4 S 0.41351 0.41351 0.32203 1.00000
  S5 S 0.58649 0.58649 0.67797 1.00000
  S6 S 0.91965 0.91965 0.66948 1.00000
  S7 S 0.74493 0.74493 0.32017 1.00000
  S8 S 0.66035 0.66035 0.00423 1.00000
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