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Mg4H5Ir

Alexandria ALEX

Alex-ID: agm006138587 · 空间群: Cm (#8)

基础信息

化学式
Mg4H5Ir
Alex-ID
agm006138587
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
119.10
ų
晶胞参数 a
5.0563
Å
晶胞参数 b
5.8128
Å
晶胞参数 c
5.0536
Å
α 角
92.60
°
β 角
53.41
°
γ 角
92.60
°

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
0.0610
eV/atom
形成能
-0.2953
eV/atom
校正后总能量
-34.3908
eV
原始总能量
-34.3908
eV

电子结构

间接带隙
0.8782
eV
直接带隙
1.6017
eV
费米能级态密度
-0.0132
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C5_401_spg8

分解产物

Mg2H4Ir Mg29Ir4 MgH2

计算时间

2023-07-26 21:31:08.385074

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: agm006138587).

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 agm006138587
data_agm006138587
_cell_length_a     5.05633
_cell_length_b     5.81282
_cell_length_c     5.05363
_cell_angle_alpha  92.59845
_cell_angle_beta   53.40754
_cell_angle_gamma  92.60087
_cell_volume       119.10345
_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 0.02161 0.27562 0.71679 1.00000
  Mg2 Mg 0.36115 0.99682 0.05520 1.00000
  Mg3 Mg 0.36630 0.51975 0.06161 1.00000
  Mg4 Mg 0.67339 0.72781 0.36693 1.00000
  H1 H 0.11653 0.61132 0.81310 1.00000
  H2 H 0.81509 0.95308 0.98995 1.00000
  H3 H 0.51092 0.28112 0.20690 1.00000
  H4 H 0.29514 0.95258 0.51044 1.00000
  H5 H 0.23530 0.25451 0.93099 1.00000
  Ir1 Ir 0.96888 0.77256 0.66395 1.00000
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