Sr13Cd7Rh4

Alexandria ALEX

Alex-ID: agm008589058 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Sr13Cd7Rh4

Alex-ID

agm008589058

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

796.87

Å³

晶胞参数 a

10.0677

晶胞参数 b

10.0677

晶胞参数 c

10.0677

α 角

64.77

β 角

64.77

γ 角

64.77

组成

元素组成（原子分数）

组成信息

化学式

Sr13Cd7Rh4

13.00 · 54.2%

7.00 · 29.2%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0744

eV/atom

形成能

-0.2334

eV/atom

校正后总能量

-63.4361

原始总能量

-63.4361

电子结构

间接带隙

0.0000

直接带隙

0.1267

费米能级态密度

12.6842

总磁矩

0.0000

μB

其他信息

原型 ID

A4B7C13_4_spg160

分解产物

Sr3Cd2Rh Sr3Rh Sr6Rh

计算时间

2024-05-15 18:14:21.954040

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: agm008589058).

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 agm008589058
data_agm008589058
_cell_length_a     10.06771
_cell_length_b     10.06771
_cell_length_c     10.06771
_cell_angle_alpha  64.76928
_cell_angle_beta   64.76928
_cell_angle_gamma  64.76928
_cell_volume       796.86892
_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
  Sr1 Sr 0.81189 0.81189 0.18979 1.00000
  Sr2 Sr 0.81189 0.18979 0.81189 1.00000
  Sr3 Sr 0.18979 0.81189 0.81189 1.00000
  Sr4 Sr 0.20504 0.20504 0.82814 1.00000
  Sr5 Sr 0.20504 0.82814 0.20504 1.00000
  Sr6 Sr 0.82814 0.20504 0.20504 1.00000
  Sr7 Sr 0.66176 0.66176 0.66176 1.00000
  Sr8 Sr 0.04899 0.64642 0.64642 1.00000
  Sr9 Sr 0.64642 0.04899 0.64642 1.00000
  Sr10 Sr 0.64642 0.64642 0.04899 1.00000
  Sr11 Sr 0.41768 0.41768 0.05065 1.00000
  Sr12 Sr 0.41768 0.05065 0.41768 1.00000
  Sr13 Sr 0.05065 0.41768 0.41768 1.00000
  Cd1 Cd 0.40800 0.40800 0.40800 1.00000
  Cd2 Cd 0.71029 0.43160 0.43160 1.00000
  Cd3 Cd 0.43160 0.71029 0.43160 1.00000
  Cd4 Cd 0.43160 0.43160 0.71029 1.00000
  Cd5 Cd 0.02065 0.02065 0.50304 1.00000
  Cd6 Cd 0.02065 0.50304 0.02065 1.00000
  Cd7 Cd 0.50304 0.02065 0.02065 1.00000
  Rh1 Rh 0.86020 0.86020 0.86020 1.00000
  Rh2 Rh 0.41421 0.87918 0.87918 1.00000
  Rh3 Rh 0.87918 0.41421 0.87918 1.00000
  Rh4 Rh 0.87918 0.87918 0.41421 1.00000

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