Rb2CoNiS4

Alexandria ALEX

Alex-ID: agm004769860 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Rb2CoNiS4

Alex-ID

agm004769860

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

414.16

Å³

晶胞参数 a

5.3726

晶胞参数 b

7.1927

晶胞参数 c

11.8615

α 角

85.15

β 角

76.91

γ 角

68.07

组成

元素组成（原子分数）

组成信息

化学式

Rb2CoNiS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.0586

eV/atom

形成能

-0.9778

eV/atom

校正后总能量

-78.3506

原始总能量

-73.0429

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

13.0114

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Rb2Ni3S4 RbS Rb2S3 Co9S8

计算时间

2023-01-30 13:14:24.404832

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: agm004769860).

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 agm004769860
data_agm004769860
_cell_length_a     5.37258
_cell_length_b     7.19274
_cell_length_c     11.86149
_cell_angle_alpha  85.14809
_cell_angle_beta   76.91059
_cell_angle_gamma  68.07010
_cell_volume       414.15574
_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 0.17902 0.00000 0.64197 1.00000
  Rb2 Rb 0.82098 0.00000 0.35803 1.00000
  Rb3 Rb 0.57098 0.50000 0.85803 1.00000
  Rb4 Rb 0.92902 0.50000 0.14197 1.00000
  Co1 Co 0.25000 0.50000 0.50000 1.00000
  Co2 Co 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.29586 0.82104 0.10353 1.00000
  S2 S 0.22044 0.17896 0.89647 1.00000
  S3 S 0.88310 0.82104 0.89647 1.00000
  S4 S 0.60061 0.17896 0.10353 1.00000
  S5 S 0.45414 0.67896 0.39647 1.00000
  S6 S 0.52956 0.32104 0.60353 1.00000
  S7 S 0.86690 0.67896 0.60353 1.00000
  S8 S 0.14939 0.32104 0.39647 1.00000

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