Ag2(RhS)15

Alexandria ALEX

Alex-ID: agm003278366 · 空间群: Pm-3m (#221)

Alexandria Database API

基础信息

化学式

Ag2(RhS)15

Alex-ID

agm003278366

元素数

位点数

空间群

Pm-3m (#221)

晶系

cubic

体积

1,042.57

Å³

晶胞参数 a

10.1399

晶胞参数 b

10.1399

晶胞参数 c

10.1399

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ag2(RhS)15

4.00 · 6.3%

30.00 · 46.9%

能量与稳定性

凸包上方能量

0.0651

eV/atom

形成能

-0.6618

eV/atom

校正后总能量

-398.1260

原始总能量

-378.2222

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

28.3237

总磁矩

0.0000

μB

其他信息

原型 ID

A2B15C15_0_spg221

分解产物

Rh3S4 Rh17S15 Ag

计算时间

2022-05-20 10:28:26.890989

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: agm003278366).

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 agm003278366
data_agm003278366
_cell_length_a     10.13992
_cell_length_b     10.13992
_cell_length_c     10.13992
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1042.56593
_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
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.00000 0.50000 1.00000
  Ag3 Ag 0.00000 0.50000 0.00000 1.00000
  Ag4 Ag 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.13915 0.35795 0.64205 1.00000
  Rh2 Rh 0.35795 0.35795 0.86085 1.00000
  Rh3 Rh 0.35795 0.13915 0.64205 1.00000
  Rh4 Rh 0.13915 0.64205 0.35795 1.00000
  Rh5 Rh 0.35795 0.64205 0.13915 1.00000
  Rh6 Rh 0.35795 0.86085 0.35795 1.00000
  Rh7 Rh 0.86085 0.35795 0.35795 1.00000
  Rh8 Rh 0.64205 0.35795 0.13915 1.00000
  Rh9 Rh 0.64205 0.13915 0.35795 1.00000
  Rh10 Rh 0.86085 0.64205 0.64205 1.00000
  Rh11 Rh 0.64205 0.64205 0.86085 1.00000
  Rh12 Rh 0.64205 0.86085 0.64205 1.00000
  Rh13 Rh 0.86085 0.64205 0.35795 1.00000
  Rh14 Rh 0.64205 0.64205 0.13915 1.00000
  Rh15 Rh 0.64205 0.86085 0.35795 1.00000
  Rh16 Rh 0.86085 0.35795 0.64205 1.00000
  Rh17 Rh 0.64205 0.35795 0.86085 1.00000
  Rh18 Rh 0.64205 0.13915 0.64205 1.00000
  Rh19 Rh 0.13915 0.64205 0.64205 1.00000
  Rh20 Rh 0.35795 0.64205 0.86085 1.00000
  Rh21 Rh 0.35795 0.86085 0.64205 1.00000
  Rh22 Rh 0.13915 0.35795 0.35795 1.00000
  Rh23 Rh 0.35795 0.35795 0.13915 1.00000
  Rh24 Rh 0.35795 0.13915 0.35795 1.00000
  Rh25 Rh 0.20702 0.00000 0.00000 1.00000
  Rh26 Rh 0.00000 0.00000 0.79298 1.00000
  Rh27 Rh 0.00000 0.20702 0.00000 1.00000
  Rh28 Rh 0.00000 0.00000 0.20702 1.00000
  Rh29 Rh 0.00000 0.79298 0.00000 1.00000
  Rh30 Rh 0.79298 0.00000 0.00000 1.00000
  S1 S 0.50000 0.17762 0.82238 1.00000
  S2 S 0.17762 0.17762 0.50000 1.00000
  S3 S 0.17762 0.50000 0.82238 1.00000
  S4 S 0.50000 0.82238 0.17762 1.00000
  S5 S 0.17762 0.82238 0.50000 1.00000
  S6 S 0.17762 0.50000 0.17762 1.00000
  S7 S 0.50000 0.17762 0.17762 1.00000
  S8 S 0.82238 0.17762 0.50000 1.00000
  S9 S 0.82238 0.50000 0.17762 1.00000
  S10 S 0.50000 0.82238 0.82238 1.00000
  S11 S 0.82238 0.82238 0.50000 1.00000
  S12 S 0.82238 0.50000 0.82238 1.00000
  S13 S 0.00000 0.22892 0.77108 1.00000
  S14 S 0.22892 0.22892 0.00000 1.00000
  S15 S 0.22892 0.00000 0.77108 1.00000
  S16 S 0.00000 0.77108 0.22892 1.00000
  S17 S 0.22892 0.77108 0.00000 1.00000
  S18 S 0.22892 0.00000 0.22892 1.00000
  S19 S 0.00000 0.22892 0.22892 1.00000
  S20 S 0.77108 0.22892 0.00000 1.00000
  S21 S 0.77108 0.00000 0.22892 1.00000
  S22 S 0.00000 0.77108 0.77108 1.00000
  S23 S 0.77108 0.77108 0.00000 1.00000
  S24 S 0.77108 0.00000 0.77108 1.00000
  S25 S 0.25076 0.50000 0.50000 1.00000
  S26 S 0.50000 0.50000 0.74924 1.00000
  S27 S 0.50000 0.25076 0.50000 1.00000
  S28 S 0.50000 0.50000 0.25076 1.00000
  S29 S 0.50000 0.74924 0.50000 1.00000
  S30 S 0.74924 0.50000 0.50000 1.00000

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