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Mg3In2H9

Alexandria ALEX

Alex-ID: agm006201099 · 空间群: P-3m1 (#164)

基础信息

化学式
Mg3In2H9
Alex-ID
agm006201099
元素数
3
位点数
14
空间群
P-3m1 (#164)
晶系
trigonal
体积
147.24
ų
晶胞参数 a
4.3628
Å
晶胞参数 b
4.3628
Å
晶胞参数 c
8.9325
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg3In2H9
In
2.00 · 14.3%
Mg
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.4657
eV/atom
形成能
0.2687
eV/atom
校正后总能量
-35.7184
eV
原始总能量
-35.7184
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
0.9216
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_196_spg12

分解产物

MgH6 In MgH2

计算时间

2024-02-02 02:13:22

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: agm006201099).

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 agm006201099
data_agm006201099
_cell_length_a     4.36277
_cell_length_b     4.36276
_cell_length_c     8.93246
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.99999
_cell_volume       147.23985
_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
  In1 In 0.33333 0.66667 0.79735 1.00000
  In2 In 0.66667 0.33333 0.20265 1.00000
  Mg1 Mg 0.33333 0.66667 0.42145 1.00000
  Mg2 Mg 0.00000 0.00000 0.00000 1.00000
  Mg3 Mg 0.66667 0.33333 0.57855 1.00000
  H1 H 0.83948 0.67896 0.38099 1.00000
  H2 H 0.83948 0.16052 0.38099 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.16052 0.83948 0.61901 1.00000
  H5 H 0.67896 0.83948 0.61901 1.00000
  H6 H 0.32104 0.16052 0.38099 1.00000
  H7 H 0.16052 0.32104 0.61901 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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