Rb2U(PtS2)3

Alexandria ALEX

Alex-ID: agm005257477 · 空间群: Fmmm (#69)

Alexandria Database API

基础信息

化学式

Rb2U(PtS2)3

Alex-ID

agm005257477

元素数

位点数

空间群

Fmmm (#69)

晶系

orthorhombic

体积

624.88

Å³

晶胞参数 a

11.3336

晶胞参数 b

9.8171

晶胞参数 c

8.9540

α 角

74.12

β 角

56.42

γ 角

49.45

组成

元素组成（原子分数）

组成信息

化学式

Rb2U(PtS2)3

4.00 · 16.7%

2.00 · 8.3%

6.00 · 25.0%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2901

eV/atom

校正后总能量

-143.1837

原始总能量

-135.2222

电子结构

间接带隙

0.0000

直接带隙

0.0011

费米能级态密度

14.1304

总磁矩

4.0131

μB

其他信息

原型 ID

AB2C3D6_75_spg69

分解产物

Rb2U(PtS2)3

计算时间

2023-05-10 05:28:29.774933

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: agm005257477).

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 agm005257477
data_agm005257477
_cell_length_a     11.33365
_cell_length_b     9.81706
_cell_length_c     8.95397
_cell_angle_alpha  74.12247
_cell_angle_beta   56.42273
_cell_angle_gamma  49.45480
_cell_volume       624.88419
_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 0.75000 0.75000 0.75000 1.00000
  Rb2 Rb 0.25000 0.25000 0.25000 1.00000
  Rb3 Rb 0.67436 0.32564 0.67436 1.00000
  Rb4 Rb 0.32564 0.67436 0.32564 1.00000
  U1 U 0.83322 0.83322 0.16678 1.00000
  U2 U 0.16678 0.16678 0.83322 1.00000
  Pt1 Pt 0.17295 0.50227 0.82705 1.00000
  Pt2 Pt 0.49773 0.82705 0.50227 1.00000
  Pt3 Pt 0.82705 0.49773 0.17295 1.00000
  Pt4 Pt 0.50227 0.17295 0.49773 1.00000
  Pt5 Pt 0.17118 0.82882 0.82882 1.00000
  Pt6 Pt 0.82882 0.17118 0.17118 1.00000
  S1 S 0.98231 0.81491 0.80241 1.00000
  S2 S 0.40036 0.80241 0.81491 1.00000
  S3 S 0.80241 0.40036 0.98231 1.00000
  S4 S 0.81491 0.98231 0.40036 1.00000
  S5 S 0.01769 0.18509 0.19759 1.00000
  S6 S 0.59964 0.19759 0.18509 1.00000
  S7 S 0.19759 0.59964 0.01769 1.00000
  S8 S 0.18509 0.01769 0.59964 1.00000
  S9 S 0.59618 0.81006 0.18994 1.00000
  S10 S 0.40382 0.18994 0.81006 1.00000
  S11 S 0.18994 0.40382 0.59618 1.00000
  S12 S 0.81006 0.59618 0.40382 1.00000

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