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Sr4Sn9Rh13

Alexandria ALEX

Alex-ID: agm008596103 · 空间群: Pmmn (#59)

Alexandria Database API

基础信息

化学式
Sr4Sn9Rh13
Alex-ID
agm008596103
元素数
3
位点数
52
空间群
Pmmn (#59)
晶系
orthorhombic
体积
1,071.11
ų
晶胞参数 a
4.2521
Å
晶胞参数 b
12.1144
Å
晶胞参数 c
20.7935
Å
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
Sr4Sn9Rh13
Sr
8.00 · 15.4%
Sn
18.00 · 34.6%
Rh
26.00 · 50.0%

能量与稳定性

凸包上方能量
0.0122
eV/atom
形成能
-0.5563
eV/atom
校正后总能量
-305.6316
eV
原始总能量
-305.6316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
20.2081
总磁矩
0.0000
μB

其他信息

原型 ID

A4B9C13_0_spg59

分解产物

SrSn2Rh3 SnRh

计算时间

2024-06-27 21:13:59.869048

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: agm008596103).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm008596103
data_agm008596103
_cell_length_a     4.25212
_cell_length_b     12.11439
_cell_length_c     20.79351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1071.11107
_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 0.50000 0.50000 0.52095 1.00000
  Sr2 Sr 0.00000 0.00000 0.47905 1.00000
  Sr3 Sr 0.00000 0.18823 0.29270 1.00000
  Sr4 Sr 0.50000 0.31177 0.70730 1.00000
  Sr5 Sr 0.50000 0.68823 0.70730 1.00000
  Sr6 Sr 0.00000 0.81177 0.29270 1.00000
  Sr7 Sr 0.00000 0.50000 0.97908 1.00000
  Sr8 Sr 0.50000 0.00000 0.02092 1.00000
  Sn1 Sn 0.50000 0.19119 0.41916 1.00000
  Sn2 Sn 0.00000 0.00000 0.89827 1.00000
  Sn3 Sn 0.50000 0.50000 0.10173 1.00000
  Sn4 Sn 0.50000 0.00000 0.60586 1.00000
  Sn5 Sn 0.00000 0.50000 0.39414 1.00000
  Sn6 Sn 0.00000 0.81090 0.08536 1.00000
  Sn7 Sn 0.50000 0.68910 0.91464 1.00000
  Sn8 Sn 0.50000 0.31090 0.91464 1.00000
  Sn9 Sn 0.00000 0.30881 0.58084 1.00000
  Sn10 Sn 0.00000 0.69119 0.58084 1.00000
  Sn11 Sn 0.50000 0.80881 0.41916 1.00000
  Sn12 Sn 0.00000 0.50000 0.77176 1.00000
  Sn13 Sn 0.00000 0.18910 0.08536 1.00000
  Sn14 Sn 0.50000 0.00000 0.22824 1.00000
  Sn15 Sn 0.50000 0.37185 0.23022 1.00000
  Sn16 Sn 0.50000 0.62815 0.23022 1.00000
  Sn17 Sn 0.00000 0.87185 0.76978 1.00000
  Sn18 Sn 0.00000 0.12815 0.76978 1.00000
  Rh1 Rh 0.50000 0.19636 0.54618 1.00000
  Rh2 Rh 0.50000 0.69477 0.04140 1.00000
  Rh3 Rh 0.50000 0.30523 0.04140 1.00000
  Rh4 Rh 0.00000 0.19477 0.95860 1.00000
  Rh5 Rh 0.50000 0.87693 0.85426 1.00000
  Rh6 Rh 0.00000 0.62307 0.14574 1.00000
  Rh7 Rh 0.00000 0.37693 0.14574 1.00000
  Rh8 Rh 0.50000 0.12307 0.85426 1.00000
  Rh9 Rh 0.00000 0.30364 0.45382 1.00000
  Rh10 Rh 0.00000 0.69636 0.45382 1.00000
  Rh11 Rh 0.50000 0.80364 0.54618 1.00000
  Rh12 Rh 0.50000 0.50000 0.84665 1.00000
  Rh13 Rh 0.00000 0.00000 0.15335 1.00000
  Rh14 Rh 0.00000 0.50000 0.64406 1.00000
  Rh15 Rh 0.50000 0.00000 0.35594 1.00000
  Rh16 Rh 0.00000 0.50000 0.26921 1.00000
  Rh17 Rh 0.50000 0.00000 0.73079 1.00000
  Rh18 Rh 0.50000 0.18452 0.16215 1.00000
  Rh19 Rh 0.00000 0.31548 0.83785 1.00000
  Rh20 Rh 0.00000 0.68452 0.83785 1.00000
  Rh21 Rh 0.50000 0.81548 0.16215 1.00000
  Rh22 Rh 0.00000 0.11936 0.64172 1.00000
  Rh23 Rh 0.50000 0.38064 0.35828 1.00000
  Rh24 Rh 0.50000 0.61936 0.35828 1.00000
  Rh25 Rh 0.00000 0.88064 0.64172 1.00000
  Rh26 Rh 0.00000 0.80523 0.95860 1.00000
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