Rb2FeNiS4

Alexandria ALEX

Alex-ID: agm004769862 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Rb2FeNiS4

Alex-ID

agm004769862

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

422.66

Å³

晶胞参数 a

5.3795

晶胞参数 b

7.2466

晶胞参数 c

11.9822

α 角

85.22

β 角

77.03

γ 角

68.21

组成

元素组成（原子分数）

组成信息

化学式

Rb2FeNiS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0043

eV/atom

形成能

-1.0687

eV/atom

校正后总能量

-82.4823

原始总能量

-77.1746

电子结构

间接带隙

0.0000

直接带隙

0.0472

费米能级态密度

3.1883

总磁矩

4.0534

μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Rb5(FeS3)2 RbS Rb2Ni3S4 FeS2

计算时间

2023-01-30 16:56:08.628843

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: agm004769862).

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 agm004769862
data_agm004769862
_cell_length_a     5.37952
_cell_length_b     7.24656
_cell_length_c     11.98215
_cell_angle_alpha  85.22046
_cell_angle_beta   77.02767
_cell_angle_gamma  68.21175
_cell_volume       422.66187
_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
  Rb1 Rb 0.17885 0.00000 0.64230 1.00000
  Rb2 Rb 0.82115 0.00000 0.35770 1.00000
  Rb3 Rb 0.57115 0.50000 0.85770 1.00000
  Rb4 Rb 0.92885 0.50000 0.14230 1.00000
  Fe1 Fe 0.75000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  S1 S 0.28330 0.81825 0.10401 1.00000
  S2 S 0.20556 0.18175 0.89599 1.00000
  S3 S 0.89845 0.81825 0.89599 1.00000
  S4 S 0.61269 0.18175 0.10401 1.00000
  S5 S 0.46670 0.68175 0.39599 1.00000
  S6 S 0.54444 0.31825 0.60401 1.00000
  S7 S 0.85155 0.68175 0.60401 1.00000
  S8 S 0.13731 0.31825 0.39599 1.00000

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