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Zr2InSn2Ru5

Alexandria ALEX

Alex-ID: agm032174786 · 空间群: P4/m (#83)

Alexandria Database API

基础信息

化学式
Zr2InSn2Ru5
Alex-ID
agm032174786
元素数
4
位点数
20
空间群
P4/m (#83)
晶系
tetragonal
体积
339.74
ų
晶胞参数 a
10.1292
Å
晶胞参数 b
10.1292
Å
晶胞参数 c
3.3112
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
Zr2InSn2Ru5
Zr
4.00 · 20.0%
In
2.00 · 10.0%
Sn
4.00 · 20.0%
Ru
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0751
eV/atom
形成能
-0.4078
eV/atom
校正后总能量
-156.6567
eV
原始总能量
-156.6567
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
6.7120
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_47_spg127

分解产物

In3Ru ZrSnRu2 Ru

计算时间

2024-11-03 07:20:49.406539

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: agm032174786).

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 agm032174786
data_agm032174786
_cell_length_a     10.12920
_cell_length_b     10.12920
_cell_length_c     3.31124
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.73525
_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
  Zr1 Zr 0.20101 0.60158 0.46348 1.00000
  Zr2 Zr 0.79899 0.39842 0.46348 1.00000
  Zr3 Zr 0.60158 0.79899 0.46348 1.00000
  Zr4 Zr 0.39842 0.20101 0.46348 1.00000
  In1 In 0.50000 0.50000 0.46339 1.00000
  In2 In 0.00000 0.00000 0.46342 1.00000
  Sn1 Sn 0.69880 0.10038 0.46334 1.00000
  Sn2 Sn 0.30120 0.89962 0.46334 1.00000
  Sn3 Sn 0.10038 0.30120 0.46334 1.00000
  Sn4 Sn 0.89962 0.69880 0.46334 1.00000
  Ru1 Ru 0.70265 0.60062 0.96345 1.00000
  Ru2 Ru 0.29735 0.39938 0.96345 1.00000
  Ru3 Ru 0.60062 0.29735 0.96345 1.00000
  Ru4 Ru 0.09965 0.79832 0.96338 1.00000
  Ru5 Ru 0.39938 0.70265 0.96345 1.00000
  Ru6 Ru 0.90035 0.20168 0.96338 1.00000
  Ru7 Ru 0.20168 0.09965 0.96338 1.00000
  Ru8 Ru 0.79832 0.90035 0.96338 1.00000
  Ru9 Ru 0.00000 0.50000 0.96340 1.00000
  Ru10 Ru 0.50000 0.00000 0.96340 1.00000
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