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CaMg5In6

Alexandria ALEX

Alex-ID: agm006113530 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
CaMg5In6
Alex-ID
agm006113530
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
290.76
ų
晶胞参数 a
4.6877
Å
晶胞参数 b
8.6594
Å
晶胞参数 c
8.6594
Å
α 角
111.46
°
β 角
104.95
°
γ 角
104.95
°

组成

元素组成（原子分数）
组成信息
化学式
CaMg5In6
Ca
1.00 · 8.3%
Mg
5.00 · 41.7%
In
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0357
eV/atom
形成能
-0.1369
eV/atom
校正后总能量
-28.2360
eV
原始总能量
-28.2360
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0153
eV
费米能级态密度
4.2612
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

MgIn6 Mg4In3 CaIn2

计算时间

2023-08-31 12:10:57.866442

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: agm006113530).

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 agm006113530
data_agm006113530
_cell_length_a     4.68771
_cell_length_b     8.65936
_cell_length_c     8.65935
_cell_angle_alpha  111.46421
_cell_angle_beta   104.95162
_cell_angle_gamma  104.95164
_cell_volume       290.76438
_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
  Ca1 Ca 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.50000 0.17075 0.82925 1.00000
  Mg2 Mg 0.00000 0.33037 0.66963 1.00000
  Mg3 Mg 0.50000 0.50000 0.50000 1.00000
  Mg4 Mg 1.00000 0.66963 0.33037 1.00000
  Mg5 Mg 0.50000 0.82925 0.17075 1.00000
  In1 In 0.25272 0.08409 0.42319 1.00000
  In2 In 0.74728 0.57681 0.91591 1.00000
  In3 In 0.75822 0.26126 0.26126 1.00000
  In4 In 0.24178 0.73874 0.73874 1.00000
  In5 In 0.25272 0.42319 0.08409 1.00000
  In6 In 0.74728 0.91591 0.57681 1.00000
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