导航

HEAS Data Platform · 材料科学计算数据库

Cu(NiS3)2

Alexandria ALEX

Alex-ID: agm005669461 · 空间群: P-31m (#162)

基础信息

化学式
Cu(NiS3)2
Alex-ID
agm005669461
元素数
3
位点数
9
空间群
P-31m (#162)
晶系
trigonal
体积
146.00
ų
晶胞参数 a
4.4203
Å
晶胞参数 b
6.1737
Å
晶胞参数 c
6.1733
Å
α 角
119.93
°
β 角
90.07
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
Cu(NiS3)2
Cu
1.00 · 11.1%
Ni
2.00 · 22.2%
S
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1759
eV/atom
形成能
-0.4648
eV/atom
校正后总能量
-44.6755
eV
原始总能量
-40.6947
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
4.3797
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_91_spg5

分解产物

CuS2 NiS2

计算时间

2023-07-12 22:52:59.210996

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: agm005669461).

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 agm005669461
data_agm005669461
_cell_length_a     4.42033
_cell_length_b     6.17374
_cell_length_c     6.17334
_cell_angle_alpha  119.93314
_cell_angle_beta   90.06860
_cell_angle_gamma  90.05578
_cell_volume       145.99729
_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
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.33320 0.66677 1.00000
  Ni2 Ni 0.50000 0.66680 0.33322 1.00000
  S1 S 0.79407 0.00002 0.60585 1.00000
  S2 S 0.79411 0.60582 0.00001 1.00000
  S3 S 0.79468 0.39470 0.39470 1.00000
  S4 S 0.20589 0.39418 0.99998 1.00000
  S5 S 0.20593 0.99999 0.39414 1.00000
  S6 S 0.20532 0.60530 0.60529 1.00000
获取直接链接