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Mg2InI6

Alexandria ALEX

Alex-ID: agm003498705 · 空间群: C2/m (#12)

基础信息

化学式
Mg2InI6
Alex-ID
agm003498705
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
406.27
ų
晶胞参数 a
4.5020
Å
晶胞参数 b
7.7684
Å
晶胞参数 c
12.2127
Å
α 角
83.90
°
β 角
90.00
°
γ 角
106.84
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2InI6
Mg
2.00 · 22.2%
In
1.00 · 11.1%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1042
eV/atom
形成能
-0.7553
eV/atom
校正后总能量
-22.0569
eV
原始总能量
-22.0569
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
5.8026
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_693_spg12

分解产物

InI2 MgI2

计算时间

2022-02-28 13:46:48.186561

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: agm003498705).

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 agm003498705
data_agm003498705
_cell_length_a     4.50201
_cell_length_b     7.76844
_cell_length_c     12.21271
_cell_angle_alpha  83.89700
_cell_angle_beta   90.00000
_cell_angle_gamma  106.84378
_cell_volume       406.26837
_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 0.71361 0.42721 0.76621 1.00000
  Mg2 Mg 0.28639 0.57279 0.23379 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  I1 I 0.89839 0.79678 0.73681 1.00000
  I2 I 0.84831 0.69662 0.11507 1.00000
  I3 I 0.15169 0.30338 0.88493 1.00000
  I4 I 0.63917 0.27834 0.56408 1.00000
  I5 I 0.36083 0.72166 0.43592 1.00000
  I6 I 0.10161 0.20322 0.26319 1.00000
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