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Sr2Ga10Rh

Alexandria ALEX

Alex-ID: agm017802351 · 空间群: I4/mmm (#139)

基础信息

化学式
Sr2Ga10Rh
Alex-ID
agm017802351
元素数
3
位点数
13
空间群
I4/mmm (#139)
晶系
tetragonal
体积
266.39
ų
晶胞参数 a
14.1723
Å
晶胞参数 b
14.1723
Å
晶胞参数 c
14.1723
Å
α 角
162.18
°
β 角
162.18
°
γ 角
25.30
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2Ga10Rh
Sr
2.00 · 15.4%
Ga
10.00 · 76.9%
Rh
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0114
eV/atom
形成能
-0.4365
eV/atom
校正后总能量
-46.6983
eV
原始总能量
-46.6983
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
4.1002
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C10_13_spg139

分解产物

Ga17Rh10 Ga3Rh SrGa4

计算时间

2025-01-02 10:46:10

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: agm017802351).

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 agm017802351
data_agm017802351
_cell_length_a     14.17225
_cell_length_b     14.17225
_cell_length_c     14.17225
_cell_angle_alpha  162.18418
_cell_angle_beta   162.18418
_cell_angle_gamma  25.29902
_cell_volume       266.38511
_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 0.35314 0.35314 0.00000 1.00000
  Sr2 Sr 0.64686 0.64686 0.00000 1.00000
  Ga1 Ga 0.75000 0.25000 0.50000 1.00000
  Ga2 Ga 0.25000 0.75000 0.50000 1.00000
  Ga3 Ga 0.95057 0.45057 0.50000 1.00000
  Ga4 Ga 0.45057 0.95057 0.50000 1.00000
  Ga5 Ga 0.04943 0.54943 0.50000 1.00000
  Ga6 Ga 0.54943 0.04943 0.50000 1.00000
  Ga7 Ga 0.10471 0.10471 0.00000 1.00000
  Ga8 Ga 0.89529 0.89529 0.00000 1.00000
  Ga9 Ga 0.19634 0.19634 0.00000 1.00000
  Ga10 Ga 0.80366 0.80366 0.00000 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
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