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SrNiSn2Rh

Alexandria ALEX

Alex-ID: agm005010642 · 空间群: I-4m2 (#119)

基础信息

化学式
SrNiSn2Rh
Alex-ID
agm005010642
元素数
4
位点数
5
空间群
I-4m2 (#119)
晶系
tetragonal
体积
114.68
ų
晶胞参数 a
4.5465
Å
晶胞参数 b
4.5465
Å
晶胞参数 c
6.4123
Å
α 角
110.76
°
β 角
110.76
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SrNiSn2Rh
Sr
1.00 · 20.0%
Ni
1.00 · 20.0%
Sn
2.00 · 40.0%
Rh
1.00 · 20.0%

能量与稳定性

凸包上方能量
0.0633
eV/atom
形成能
-0.4661
eV/atom
校正后总能量
-25.1611
eV
原始总能量
-25.1611
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
3.9480
总磁矩
-0.0002
μB

其他信息

原型 ID

ABCD2_49_spg119

分解产物

Sr2NiSn4Rh3 Sr(Ni2Sn)2 SrSn2Rh

计算时间

2022-07-04 16:58:58.677451

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: agm005010642).

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 agm005010642
data_agm005010642
_cell_length_a     4.54646
_cell_length_b     4.54646
_cell_length_c     6.41232
_cell_angle_alpha  110.76344
_cell_angle_beta   110.76344
_cell_angle_gamma  90.00000
_cell_volume       114.68336
_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 0.00000 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Sn1 Sn 0.63706 0.63706 0.27413 1.00000
  Sn2 Sn 0.36294 0.36294 0.72587 1.00000
  Rh1 Rh 0.75000 0.25000 0.50000 1.00000
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