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RbU2NiS5

Alexandria ALEX

Alex-ID: agm005176558 · 空间群: I4/mcm (#140)

基础信息

化学式
RbU2NiS5
Alex-ID
agm005176558
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
381.42
ų
晶胞参数 a
7.5677
Å
晶胞参数 b
7.5677
Å
晶胞参数 c
8.5434
Å
α 角
116.29
°
β 角
116.29
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
RbU2NiS5
Rb
2.00 · 11.1%
U
4.00 · 22.2%
Ni
2.00 · 11.1%
S
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0880
eV/atom
形成能
-1.5825
eV/atom
校正后总能量
-128.4154
eV
原始总能量
-121.7808
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0317
eV
费米能级态密度
17.3556
总磁矩
5.9898
μB

其他信息

原型 ID

ABC2D5_41_spg140

分解产物

RbUNiS3 US2

计算时间

2023-01-19 13:53:37.246816

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: agm005176558).

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 agm005176558
data_agm005176558
_cell_length_a     7.56772
_cell_length_b     7.56772
_cell_length_c     8.54339
_cell_angle_alpha  116.28900
_cell_angle_beta   116.28900
_cell_angle_gamma  90.00000
_cell_volume       381.41592
_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 0.25000 0.25000 0.50000 1.00000
  Rb2 Rb 0.75000 0.75000 0.50000 1.00000
  U1 U 0.16172 0.33828 0.00000 1.00000
  U2 U 0.66172 0.16172 0.00000 1.00000
  U3 U 0.33828 0.83828 1.00000 1.00000
  U4 U 0.83828 0.66172 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.75000 0.25000 0.50000 1.00000
  S1 S 0.98427 0.48427 0.25306 1.00000
  S2 S 0.73121 0.23121 0.74694 1.00000
  S3 S 0.01573 0.51573 0.74694 1.00000
  S4 S 0.23121 0.01573 0.74694 1.00000
  S5 S 0.51573 0.73121 0.74694 1.00000
  S6 S 0.76879 0.98427 0.25306 1.00000
  S7 S 0.48427 0.26879 0.25306 1.00000
  S8 S 0.26879 0.76879 0.25306 1.00000
  S9 S 0.50000 0.50000 0.00000 1.00000
  S10 S 0.00000 0.00000 0.00000 1.00000
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