导航

HEAS Data Platform · 材料科学计算数据库

Ca3(TiS2)4

Alexandria ALEX

Alex-ID: agm005229628 · 空间群: C2/m (#12)

基础信息

化学式
Ca3(TiS2)4
Alex-ID
agm005229628
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
293.53
ų
晶胞参数 a
7.1233
Å
晶胞参数 b
7.1233
Å
晶胞参数 c
9.0229
Å
α 角
54.32
°
β 角
54.32
°
γ 角
60.26
°

组成

元素组成(原子分数)
组成信息
化学式
Ca3(TiS2)4
Ca
3.00 · 20.0%
Ti
4.00 · 26.7%
S
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.1712
eV/atom
形成能
-1.9319
eV/atom
校正后总能量
-99.5846
eV
原始总能量
-94.2769
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
8.1251
总磁矩
0.1248
μB

其他信息

原型 ID

A3B4C8_9_spg12

分解产物

TiS Ti3S4 CaS

计算时间

2023-05-07 00:10:50.621719

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: agm005229628).

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 agm005229628
data_agm005229628
_cell_length_a     7.12326
_cell_length_b     7.12326
_cell_length_c     9.02287
_cell_angle_alpha  54.32062
_cell_angle_beta   54.32062
_cell_angle_gamma  60.26084
_cell_volume       293.53396
_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
  Ca1 Ca 0.00000 0.50000 0.50000 1.00000
  Ca2 Ca 0.50000 0.00000 0.50000 1.00000
  Ca3 Ca 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.22136 0.77864 0.00000 1.00000
  Ti2 Ti 0.77864 0.22136 0.00000 1.00000
  Ti3 Ti 0.76020 0.76020 0.99394 1.00000
  Ti4 Ti 0.23980 0.23980 0.00606 1.00000
  S1 S 0.02621 0.51968 0.78553 1.00000
  S2 S 0.51968 0.02621 0.78553 1.00000
  S3 S 0.52159 0.52159 0.79071 1.00000
  S4 S 0.02975 0.02975 0.76702 1.00000
  S5 S 0.97025 0.97025 0.23298 1.00000
  S6 S 0.47841 0.47841 0.20929 1.00000
  S7 S 0.48032 0.97379 0.21447 1.00000
  S8 S 0.97379 0.48032 0.21447 1.00000
获取直接链接