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Li2H7Ir

Alexandria ALEX

Alex-ID: agm007299442 · 空间群: C2/c (#15)

基础信息

化学式
Li2H7Ir
Alex-ID
agm007299442
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
189.38
ų
晶胞参数 a
6.0590
Å
晶胞参数 b
6.0590
Å
晶胞参数 c
8.3397
Å
α 角
61.71
°
β 角
61.71
°
γ 角
46.20
°

组成

元素组成(原子分数)
组成信息
化学式
Li2H7Ir
Li
4.00 · 20.0%
H
14.00 · 70.0%
Ir
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-0.3653
eV/atom
校正后总能量
-78.0399
eV
原始总能量
-78.0399
eV

电子结构

间接带隙
3.6288
eV
直接带隙
3.8884
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_300_spg15

分解产物

Li2H7Ir

计算时间

2024-04-22 09:00:37.801429

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: agm007299442).

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 agm007299442
data_agm007299442
_cell_length_a     6.05896
_cell_length_b     6.05896
_cell_length_c     8.33969
_cell_angle_alpha  61.70930
_cell_angle_beta   61.70930
_cell_angle_gamma  46.20091
_cell_volume       189.38442
_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
  Li1 Li 0.69711 0.16384 0.98250 1.00000
  Li2 Li 0.16384 0.69711 0.48250 1.00000
  Li3 Li 0.83616 0.30289 0.51750 1.00000
  Li4 Li 0.30289 0.83616 0.01750 1.00000
  H1 H 0.33703 0.84946 0.51568 1.00000
  H2 H 0.84946 0.33703 0.01568 1.00000
  H3 H 0.79007 0.49988 0.23371 1.00000
  H4 H 0.06962 0.12456 0.74041 1.00000
  H5 H 0.58073 0.41927 0.75000 1.00000
  H6 H 0.49988 0.79007 0.73371 1.00000
  H7 H 0.87544 0.93038 0.75959 1.00000
  H8 H 0.12456 0.06962 0.24041 1.00000
  H9 H 0.50012 0.20993 0.26629 1.00000
  H10 H 0.41927 0.58073 0.25000 1.00000
  H11 H 0.93038 0.87544 0.25959 1.00000
  H12 H 0.20993 0.50012 0.76629 1.00000
  H13 H 0.15054 0.66297 0.98432 1.00000
  H14 H 0.66297 0.15054 0.48432 1.00000
  Ir1 Ir 0.24103 0.75897 0.75000 1.00000
  Ir2 Ir 0.75897 0.24103 0.25000 1.00000
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