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Ti(CrS2)2

Alexandria ALEX

Alex-ID: agm005264630 · 空间群: Cm (#8)

基础信息

化学式
Ti(CrS2)2
Alex-ID
agm005264630
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
114.85
ų
晶胞参数 a
4.7608
Å
晶胞参数 b
4.9351
Å
晶胞参数 c
4.9345
Å
α 角
95.73
°
β 角
93.61
°
γ 角
93.61
°

组成

元素组成(原子分数)
组成信息
化学式
Ti(CrS2)2
Ti
1.00 · 14.3%
Cr
2.00 · 28.6%
S
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.2660
eV/atom
形成能
-1.0475
eV/atom
校正后总能量
-50.9837
eV
原始总能量
-48.3299
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0228
eV
费米能级态密度
3.6872
总磁矩
6.3547
μB

其他信息

原型 ID

AB2C4_539_spg1

分解产物

Cr3S4 Ti3S4

计算时间

2022-12-12 09:40:09.343515

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: agm005264630).

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 agm005264630
data_agm005264630
_cell_length_a     4.76085
_cell_length_b     4.93514
_cell_length_c     4.93445
_cell_angle_alpha  95.72661
_cell_angle_beta   93.61168
_cell_angle_gamma  93.61234
_cell_volume       114.84888
_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 0.15214 0.08929 0.87500 1.00000
  Cr1 Cr 0.72038 0.28102 0.51942 1.00000
  Cr2 Cr 0.72069 0.73354 0.06673 1.00000
  S1 S 0.22235 0.23406 0.44277 1.00000
  S2 S 0.68806 0.22620 0.01214 1.00000
  S3 S 0.22261 0.65711 0.01947 1.00000
  S4 S 0.77377 0.77878 0.56445 1.00000
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