Sr(RhPb2)2

Alexandria ALEX

Alex-ID: agm005961986 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Sr(RhPb2)2

Alex-ID

agm005961986

元素数

位点数

空间群

Pnma (#62)

晶系

orthorhombic

体积

689.26

Å³

晶胞参数 a

4.7056

晶胞参数 b

7.4731

晶胞参数 c

19.6007

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

Sr(RhPb2)2

4.00 · 14.3%

8.00 · 28.6%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0268

eV/atom

形成能

-0.2666

eV/atom

校正后总能量

-132.3669

原始总能量

-132.3669

电子结构

间接带隙

0.0000

直接带隙

0.0174

费米能级态密度

14.1332

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_297_spg62

分解产物

Sr3Rh4Pb13 SrRhPb2 Sr(Rh2Pb3)2

计算时间

2023-10-16 06:34:22

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: agm005961986).

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 agm005961986
data_agm005961986
_cell_length_a     4.70558
_cell_length_b     7.47306
_cell_length_c     19.60070
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       689.25917
_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 0.75000 0.98925 0.64140 1.00000
  Sr2 Sr 0.25000 0.01075 0.35860 1.00000
  Sr3 Sr 0.25000 0.48925 0.85860 1.00000
  Sr4 Sr 0.75000 0.51075 0.14140 1.00000
  Rh1 Rh 0.25000 0.74701 0.53528 1.00000
  Rh2 Rh 0.75000 0.25299 0.46472 1.00000
  Rh3 Rh 0.75000 0.24701 0.96472 1.00000
  Rh4 Rh 0.25000 0.75299 0.03528 1.00000
  Rh5 Rh 0.25000 0.97582 0.78661 1.00000
  Rh6 Rh 0.75000 0.02418 0.21339 1.00000
  Rh7 Rh 0.75000 0.47582 0.71339 1.00000
  Rh8 Rh 0.25000 0.52418 0.28661 1.00000
  Pb1 Pb 0.25000 0.27081 0.69568 1.00000
  Pb2 Pb 0.75000 0.72919 0.30432 1.00000
  Pb3 Pb 0.75000 0.77081 0.80432 1.00000
  Pb4 Pb 0.25000 0.22919 0.19568 1.00000
  Pb5 Pb 0.25000 0.69427 0.68205 1.00000
  Pb6 Pb 0.75000 0.30573 0.31795 1.00000
  Pb7 Pb 0.75000 0.19427 0.81795 1.00000
  Pb8 Pb 0.25000 0.80573 0.18205 1.00000
  Pb9 Pb 0.25000 0.13876 0.53218 1.00000
  Pb10 Pb 0.75000 0.86124 0.46782 1.00000
  Pb11 Pb 0.75000 0.63876 0.96782 1.00000
  Pb12 Pb 0.25000 0.36124 0.03218 1.00000
  Pb13 Pb 0.25000 0.49057 0.42938 1.00000
  Pb14 Pb 0.75000 0.50943 0.57062 1.00000
  Pb15 Pb 0.75000 0.99057 0.07062 1.00000
  Pb16 Pb 0.25000 0.00943 0.92938 1.00000

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