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Sr2Si4IrRh3

Alexandria ALEX

Alex-ID: agm034325180 · 空间群: P-4m2 (#115)

基础信息

化学式
Sr2Si4IrRh3
Alex-ID
agm034325180
元素数
4
位点数
10
空间群
P-4m2 (#115)
晶系
tetragonal
体积
180.60
ų
晶胞参数 a
4.1577
Å
晶胞参数 b
4.1577
Å
晶胞参数 c
10.4475
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
Sr2Si4IrRh3
Sr
2.00 · 20.0%
Si
4.00 · 40.0%
Ir
1.00 · 10.0%
Rh
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0012
eV/atom
形成能
-0.9049
eV/atom
校正后总能量
-65.0355
eV
原始总能量
-65.0355
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
3.7832
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D4_65_spg1

分解产物

SrSi2IrRh Sr(SiRh)2

计算时间

2025-01-19 07:29:14

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: agm034325180).

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 agm034325180
data_agm034325180
_cell_length_a     4.15765
_cell_length_b     4.15765
_cell_length_c     10.44750
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       180.59624
_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 0.00000 0.50000 0.24957 1.00000
  Sr2 Sr 0.50000 0.00000 0.75043 1.00000
  Si1 Si 0.50000 0.00000 0.38249 1.00000
  Si2 Si 0.00000 0.50000 0.88331 1.00000
  Si3 Si 0.00000 0.50000 0.61751 1.00000
  Si4 Si 0.50000 0.00000 0.11669 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.50000 1.00000
  Rh3 Rh 0.00000 0.00000 0.00000 1.00000
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