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Mg4H5Ir

Alexandria ALEX

Alex-ID: agm006138589 · 空间群: Cm (#8)

基础信息

化学式
Mg4H5Ir
Alex-ID
agm006138589
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
112.99
ų
晶胞参数 a
5.6628
Å
晶胞参数 b
4.7030
Å
晶胞参数 c
4.6609
Å
α 角
87.18
°
β 角
114.30
°
γ 角
91.16
°

组成

元素组成(原子分数)
组成信息
化学式
Mg4H5Ir
Mg
4.00 · 40.0%
H
5.00 · 50.0%
Ir
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.0004
eV/atom
形成能
-0.3559
eV/atom
校正后总能量
-34.9971
eV
原始总能量
-34.9971
eV

电子结构

间接带隙
0.6798
eV
直接带隙
0.7996
eV
费米能级态密度
-0.0122
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_403_spg8

分解产物

Mg2H4Ir Mg29Ir4 MgH2

计算时间

2023-07-26 21:32:32.340350

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: agm006138589).

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 agm006138589
data_agm006138589
_cell_length_a     5.66276
_cell_length_b     4.70304
_cell_length_c     4.66089
_cell_angle_alpha  87.18302
_cell_angle_beta   114.30229
_cell_angle_gamma  91.16241
_cell_volume       112.99327
_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 0.76033 0.25433 0.69049 1.00000
  Mg2 Mg 0.31201 0.25439 0.96606 1.00000
  Mg3 Mg 0.33226 0.78094 0.43443 1.00000
  Mg4 Mg 0.74122 0.78138 0.13880 1.00000
  H1 H 0.03630 0.51849 0.06571 1.00000
  H2 H 0.03665 0.50560 0.53722 1.00000
  H3 H 0.67066 0.23606 0.07862 1.00000
  H4 H 0.03674 0.02436 0.53975 1.00000
  H5 H 0.40183 0.23600 0.44426 1.00000
  Ir1 Ir 0.03631 0.75364 0.78483 1.00000
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