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Sc6GaIr2

Alexandria ALEX

Alex-ID: agm005803899 · 空间群: Immm (#71)

基础信息

化学式
Sc6GaIr2
Alex-ID
agm005803899
元素数
3
位点数
18
空间群
Immm (#71)
晶系
orthorhombic
体积
374.27
ų
晶胞参数 a
7.8810
Å
晶胞参数 b
7.8810
Å
晶胞参数 c
7.8810
Å
α 角
104.02
°
β 角
112.46
°
γ 角
112.07
°

组成

元素组成(原子分数)
组成信息
化学式
Sc6GaIr2
Sc
12.00 · 66.7%
Ga
2.00 · 11.1%
Ir
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0422
eV/atom
形成能
-0.6575
eV/atom
校正后总能量
-129.3160
eV
原始总能量
-129.3160
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
17.8511
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_712_spg71

分解产物

Sc3GaIr2 Sc11Ir4 Sc3Ga2

计算时间

2023-07-09 09:24:18.990084

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: agm005803899).

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 agm005803899
data_agm005803899
_cell_length_a     7.88098
_cell_length_b     7.88097
_cell_length_c     7.88098
_cell_angle_alpha  104.01599
_cell_angle_beta   112.45930
_cell_angle_gamma  112.07254
_cell_volume       374.27232
_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
  Sc1 Sc 0.53732 0.71853 0.81879 1.00000
  Sc2 Sc 0.46268 0.28147 0.18121 1.00000
  Sc3 Sc 0.10026 0.28147 0.81879 1.00000
  Sc4 Sc 0.89974 0.71853 0.18121 1.00000
  Sc5 Sc 0.79918 0.75899 0.55817 1.00000
  Sc6 Sc 0.20082 0.24101 0.44183 1.00000
  Sc7 Sc 0.20082 0.75899 0.95980 1.00000
  Sc8 Sc 0.79918 0.24101 0.04020 1.00000
  Sc9 Sc 0.70307 0.37062 0.66754 1.00000
  Sc10 Sc 0.29693 0.62938 0.33246 1.00000
  Sc11 Sc 0.29693 0.96447 0.66754 1.00000
  Sc12 Sc 0.70307 0.03553 0.33246 1.00000
  Ga1 Ga 0.00000 0.50000 0.50000 1.00000
  Ga2 Ga 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.50000 0.36185 0.86185 1.00000
  Ir2 Ir 0.50000 0.63815 0.13815 1.00000
  Ir3 Ir 0.66710 1.00000 0.66710 1.00000
  Ir4 Ir 0.33290 0.00000 0.33290 1.00000
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