TiCr3(CuS4)2

Alexandria ALEX

Alex-ID: agm040700856 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式

TiCr3(CuS4)2

Alex-ID

agm040700856

元素数

位点数

空间群

R-3m (#166)

晶系

trigonal

体积

241.98

Å³

晶胞参数 a

6.9122

晶胞参数 b

6.9122

晶胞参数 c

6.9122

α 角

61.61

β 角

61.61

γ 角

61.61

组成

元素组成（原子分数）

组成信息

化学式

TiCr3(CuS4)2

1.00 · 7.1%

3.00 · 21.4%

2.00 · 14.3%

8.00 · 57.1%

能量与稳定性

凸包上方能量

0.0035

eV/atom

形成能

-1.1379

eV/atom

校正后总能量

-94.0348

原始总能量

-88.7271

电子结构

间接带隙

0.0000

直接带隙

0.0145

费米能级态密度

4.9720

总磁矩

8.0450

μB

其他信息

原型 ID

AB2C3D8_283_spg166

分解产物

TiCr3(CuS4)2

计算时间

2024-09-13 13:07:48.568470

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: agm040700856).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm040700856
data_agm040700856
_cell_length_a     6.91222
_cell_length_b     6.91222
_cell_length_c     6.91222
_cell_angle_alpha  61.61474
_cell_angle_beta   61.61474
_cell_angle_gamma  61.61474
_cell_volume       241.98466
_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 0.00000 0.00000 0.00000 1.00000
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.00000 0.00000 0.50000 1.00000
  Cr3 Cr 0.00000 0.50000 0.00000 1.00000
  Cu1 Cu 0.37640 0.37640 0.37640 1.00000
  Cu2 Cu 0.62360 0.62360 0.62360 1.00000
  S1 S 0.75871 0.75871 0.75871 1.00000
  S2 S 0.75390 0.23064 0.75390 1.00000
  S3 S 0.23064 0.75390 0.75390 1.00000
  S4 S 0.75390 0.75390 0.23064 1.00000
  S5 S 0.24129 0.24129 0.24129 1.00000
  S6 S 0.24610 0.24610 0.76936 1.00000
  S7 S 0.76936 0.24610 0.24610 1.00000
  S8 S 0.24610 0.76936 0.24610 1.00000

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