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In2H5Ir2

Alexandria ALEX

Alex-ID: agm007132402 · 空间群: Cm (#8)

基础信息

化学式
In2H5Ir2
Alex-ID
agm007132402
元素数
3
位点数
18
空间群
Cm (#8)
晶系
monoclinic
体积
192.65
ų
晶胞参数 a
5.0988
Å
晶胞参数 b
5.0988
Å
晶胞参数 c
11.6038
Å
α 角
88.07
°
β 角
88.07
°
γ 角
39.72
°

组成

元素组成(原子分数)
组成信息
化学式
In2H5Ir2
In
4.00 · 22.2%
H
10.00 · 55.6%
Ir
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0501
eV/atom
形成能
-0.1014
eV/atom
校正后总能量
-80.7443
eV
原始总能量
-80.7443
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
2.5876
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1751_spg8

分解产物

InH3Ir Ir In2Ir

计算时间

2024-03-05 13:17:12.080069

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: agm007132402).

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 agm007132402
data_agm007132402
_cell_length_a     5.09880
_cell_length_b     5.09880
_cell_length_c     11.60379
_cell_angle_alpha  88.07474
_cell_angle_beta   88.07474
_cell_angle_gamma  39.71846
_cell_volume       192.65014
_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 0.71304 0.71314 0.94850 1.00000
  In2 In 0.71314 0.71304 0.44850 1.00000
  In3 In 0.40314 0.40309 0.22770 1.00000
  In4 In 0.40309 0.40314 0.72770 1.00000
  H1 H 0.28154 0.28171 0.07537 1.00000
  H2 H 0.14173 0.14162 0.29949 1.00000
  H3 H 0.28171 0.28154 0.57537 1.00000
  H4 H 0.14162 0.14173 0.79949 1.00000
  H5 H 0.66866 0.66868 0.16949 1.00000
  H6 H 0.44850 0.44860 0.93082 1.00000
  H7 H 0.66868 0.66866 0.66949 1.00000
  H8 H 0.44860 0.44850 0.43082 1.00000
  H9 H 0.97392 0.97405 0.05048 1.00000
  H10 H 0.97405 0.97392 0.55048 1.00000
  Ir1 Ir 0.13052 0.13049 0.64752 1.00000
  Ir2 Ir 0.99107 0.99099 0.40071 1.00000
  Ir3 Ir 0.13049 0.13052 0.14752 1.00000
  Ir4 Ir 0.99099 0.99107 0.90071 1.00000
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