Cs2PuRhS4

Alexandria ALEX

Alex-ID: agm004770191 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Cs2PuRhS4

Alex-ID

agm004770191

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

588.54

Å³

晶胞参数 a

6.4461

晶胞参数 b

7.8731

晶胞参数 c

13.1127

α 角

84.23

β 角

75.77

γ 角

65.83

组成

元素组成（原子分数）

组成信息

化学式

Cs2PuRhS4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.2691

eV/atom

形成能

-1.2077

eV/atom

校正后总能量

-99.1355

原始总能量

-93.8278

电子结构

间接带隙

0.0000

直接带隙

0.0045

费米能级态密度

25.1677

总磁矩

8.8595

μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Cs2(PuS2)3 CsS Cs2Rh3S4

计算时间

2023-01-31 01:40:22.266322

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: agm004770191).

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 agm004770191
data_agm004770191
_cell_length_a     6.44606
_cell_length_b     7.87312
_cell_length_c     13.11274
_cell_angle_alpha  84.22507
_cell_angle_beta   75.77125
_cell_angle_gamma  65.83466
_cell_volume       588.53564
_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
  Cs1 Cs 0.17883 0.00000 0.64233 1.00000
  Cs2 Cs 0.82117 0.00000 0.35767 1.00000
  Cs3 Cs 0.57117 0.50000 0.85767 1.00000
  Cs4 Cs 0.92883 0.50000 0.14233 1.00000
  Pu1 Pu 0.75000 0.50000 0.50000 1.00000
  Pu2 Pu 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.25000 0.50000 0.50000 1.00000
  Rh2 Rh 0.50000 0.00000 0.00000 1.00000
  S1 S 0.33289 0.80085 0.08918 1.00000
  S2 S 0.22292 0.19915 0.91082 1.00000
  S3 S 0.86626 0.80085 0.91082 1.00000
  S4 S 0.57794 0.19915 0.08918 1.00000
  S5 S 0.41711 0.69915 0.41082 1.00000
  S6 S 0.52708 0.30085 0.58918 1.00000
  S7 S 0.88374 0.69915 0.58918 1.00000
  S8 S 0.17206 0.30085 0.41082 1.00000

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