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Mg2In3H2

Alexandria ALEX

Alex-ID: agm006249296 · 空间群: P-1 (#2)

基础信息

化学式
Mg2In3H2
Alex-ID
agm006249296
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
262.90
ų
晶胞参数 a
3.2544
Å
晶胞参数 b
3.2607
Å
晶胞参数 c
28.7440
Å
α 角
91.74
°
β 角
84.18
°
γ 角
60.48
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2In3H2
Mg
4.00 · 28.6%
In
6.00 · 42.9%
H
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1382
eV/atom
形成能
-0.0084
eV/atom
校正后总能量
-36.0733
eV
原始总能量
-36.0733
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0339
eV
费米能级态密度
2.3452
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3_3268_spg2

分解产物

MgIn6 Mg4In3 MgH2

计算时间

2024-02-22 21:35:09

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: agm006249296).

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 agm006249296
data_agm006249296
_cell_length_a     3.25438
_cell_length_b     3.26074
_cell_length_c     28.74403
_cell_angle_alpha  91.74451
_cell_angle_beta   84.17512
_cell_angle_gamma  60.47551
_cell_volume       262.90024
_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 0.28915 0.58461 0.41282 1.00000
  Mg2 Mg 0.07882 0.64578 0.10925 1.00000
  Mg3 Mg 0.71085 0.41539 0.58718 1.00000
  Mg4 Mg 0.92118 0.35422 0.89075 1.00000
  In1 In 0.50070 0.50292 0.29309 1.00000
  In2 In 0.29261 0.05986 0.19602 1.00000
  In3 In 0.49930 0.49708 0.70691 1.00000
  In4 In 0.70739 0.94014 0.80398 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.50000 0.00000 0.50000 1.00000
  H1 H 0.78469 0.28412 0.08097 1.00000
  H2 H 0.99122 0.22531 0.38700 1.00000
  H3 H 0.21531 0.71588 0.91903 1.00000
  H4 H 0.00878 0.77469 0.61300 1.00000
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