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Ce2NiS4

Alexandria ALEX

Alex-ID: agm095974203 · 空间群: Pm (#6)

基础信息

化学式
Ce2NiS4
Alex-ID
agm095974203
元素数
3
位点数
7
空间群
Pm (#6)
晶系
monoclinic
体积
151.34
ų
晶胞参数 a
4.0695
Å
晶胞参数 b
5.5395
Å
晶胞参数 c
6.7175
Å
α 角
87.99
°
β 角
90.01
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ce2NiS4
Ce
2.00 · 28.6%
Ni
1.00 · 14.3%
S
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.0389
eV/atom
形成能
-1.9269
eV/atom
校正后总能量
-47.6497
eV
原始总能量
-44.9959
eV

电子结构

间接带隙
0.0338
eV
直接带隙
0.0735
eV
费米能级态密度
5.2028
总磁矩
-0.2765
μB

其他信息

原型 ID

AB2C4_32_spg6

分解产物

CeNiS2 NiS Ce3S5

计算时间

2025-04-11 14:48:56

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: agm095974203).

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 agm095974203
data_agm095974203
_cell_length_a     4.06949
_cell_length_b     5.53954
_cell_length_c     6.71750
_cell_angle_alpha  87.99453
_cell_angle_beta   90.00928
_cell_angle_gamma  89.99316
_cell_volume       151.34043
_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
  Ce1 Ce 0.28557 0.00290 0.06730 1.00000
  Ce2 Ce 0.78561 0.47892 0.49450 1.00000
  Ni1 Ni 0.28616 0.56107 0.87162 1.00000
  S1 S 0.28553 0.48618 0.20200 1.00000
  S2 S 0.28570 0.23964 0.69148 1.00000
  S3 S 0.78563 0.98035 0.33960 1.00000
  S4 S 0.78580 0.75094 0.83351 1.00000
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