导航

HEAS Data Platform · 材料科学计算数据库

CsTi2V3S8

Alexandria ALEX

Alex-ID: agm011664096 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式
CsTi2V3S8
Alex-ID
agm011664096
元素数
4
位点数
14
空间群
Cm (#8)
晶系
monoclinic
体积
258.44
ų
晶胞参数 a
9.0959
Å
晶胞参数 b
9.0959
Å
晶胞参数 c
8.8317
Å
α 角
75.13
°
β 角
75.13
°
γ 角
21.49
°

组成

元素组成（原子分数）
组成信息
化学式
CsTi2V3S8
Cs
1.00 · 7.1%
Ti
2.00 · 14.3%
V
3.00 · 21.4%
S
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0412
eV/atom
形成能
-1.5560
eV/atom
校正后总能量
-98.8059
eV
原始总能量
-93.4982
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
6.8979
总磁矩
1.0032
μB

其他信息

原型 ID

AB2C3D8_103_spg8

分解产物

V2S3 Cs2VS3 Cs(TiS2)4 Cs(Ti3S4)3

计算时间

2024-05-15 19:13:31.579831

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: agm011664096).

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 agm011664096
data_agm011664096
_cell_length_a     9.09587
_cell_length_b     9.09587
_cell_length_c     8.83169
_cell_angle_alpha  75.13459
_cell_angle_beta   75.13459
_cell_angle_gamma  21.49403
_cell_volume       258.43839
_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
  Cs1 Cs 0.00076 0.00076 0.00170 1.00000
  Ti1 Ti 0.16952 0.16952 0.50276 1.00000
  Ti2 Ti 0.49769 0.49769 0.49737 1.00000
  V1 V 0.21102 0.21102 0.13972 1.00000
  V2 V 0.79189 0.79189 0.85643 1.00000
  V3 V 0.83091 0.83091 0.50107 1.00000
  S1 S 0.40640 0.40640 0.33690 1.00000
  S2 S 0.58960 0.58960 0.66481 1.00000
  S3 S 0.74622 0.74622 0.32434 1.00000
  S4 S 0.25487 0.25487 0.67798 1.00000
  S5 S 0.33757 0.33757 0.99230 1.00000
  S6 S 0.66474 0.66474 0.00643 1.00000
  S7 S 0.07917 0.07917 0.33271 1.00000
  S8 S 0.91964 0.91964 0.66549 1.00000
获取直接链接