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CsTiNiS3

Alexandria ALEX

Alex-ID: agm002312901 · 空间群: Cmcm (#63)

基础信息

化学式
CsTiNiS3
Alex-ID
agm002312901
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
265.71
ų
晶胞参数 a
3.5865
Å
晶胞参数 b
8.0645
Å
晶胞参数 c
9.4216
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.82
°

组成

元素组成(原子分数)
组成信息
化学式
CsTiNiS3
Cs
2.00 · 16.7%
Ni
2.00 · 16.7%
S
6.00 · 50.0%
Ti
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0254
eV/atom
形成能
-1.4247
eV/atom
校正后总能量
-70.9318
eV
原始总能量
-66.9510
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0020
eV
费米能级态密度
9.7586
总磁矩
1.0011
μB

其他信息

原型 ID

ABCD3_0_spg63

分解产物

Cs(TiS2)4 Cs2TiS3 Ni3S2 Ni

计算时间

2019-01-13 22:22:40

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: agm002312901).

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 agm002312901
data_agm002312901
_cell_length_a     3.58647
_cell_length_b     8.06448
_cell_length_c     9.42156
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.81504
_cell_volume       265.71203
_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 0.25504 0.50969 0.25000 1.00000
  Cs2 Cs 0.74496 0.49031 0.75000 1.00000
  Ni1 Ni 0.52613 0.05370 0.25000 1.00000
  Ni2 Ni 0.47387 0.94630 0.75000 1.00000
  S1 S 0.39544 0.79074 0.55293 1.00000
  S2 S 0.60456 0.20926 0.44707 1.00000
  S3 S 0.60456 0.20926 0.05293 1.00000
  S4 S 0.05676 0.11278 0.75000 1.00000
  S5 S 0.94324 0.88722 0.25000 1.00000
  S6 S 0.39544 0.79074 0.94707 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ti2 Ti 0.00000 0.00000 0.50000 1.00000
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