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Mg2Sn2IrRu

Alexandria ALEX

Alex-ID: agm055115537 · 空间群: Ibam (#72)

基础信息

化学式
Mg2Sn2IrRu
Alex-ID
agm055115537
元素数
4
位点数
12
空间群
Ibam (#72)
晶系
orthorhombic
体积
241.60
ų
晶胞参数 a
7.6554
Å
晶胞参数 b
7.6554
Å
晶胞参数 c
7.6554
Å
α 角
132.19
°
β 角
132.16
°
γ 角
69.95
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2Sn2IrRu
Mg
4.00 · 33.3%
Sn
4.00 · 33.3%
Ir
2.00 · 16.7%
Ru
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0259
eV/atom
形成能
-0.2987
eV/atom
校正后总能量
-62.2484
eV
原始总能量
-62.2483
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
4.9952
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D2_31_spg72

分解产物

Sn7Ru3 Mg2SnIr Ru

计算时间

2024-09-30 11:58:10.867671

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: agm055115537).

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 agm055115537
data_agm055115537
_cell_length_a     7.65537
_cell_length_b     7.65537
_cell_length_c     7.65537
_cell_angle_alpha  132.18765
_cell_angle_beta   132.16212
_cell_angle_gamma  69.95296
_cell_volume       241.59661
_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
  Mg1 Mg 0.88386 0.13630 0.74756 1.00000
  Mg2 Mg 0.11614 0.86370 0.25244 1.00000
  Mg3 Mg 0.61127 0.36370 0.24756 1.00000
  Mg4 Mg 0.38873 0.63630 0.75244 1.00000
  Sn1 Sn 0.36979 0.12747 0.24232 1.00000
  Sn2 Sn 0.88515 0.62747 0.25768 1.00000
  Sn3 Sn 0.11485 0.37253 0.74232 1.00000
  Sn4 Sn 0.63021 0.87253 0.75768 1.00000
  Ir1 Ir 0.50000 0.25000 0.75000 1.00000
  Ir2 Ir 0.50000 0.75000 0.25000 1.00000
  Ru1 Ru 0.00000 0.25000 0.25000 1.00000
  Ru2 Ru 0.00000 0.75000 0.75000 1.00000
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