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InCu7H12

Alexandria ALEX

Alex-ID: agm007352840 · 空间群: R-3 (#148)

基础信息

化学式
InCu7H12
Alex-ID
agm007352840
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
168.15
ų
晶胞参数 a
6.1347
Å
晶胞参数 b
6.1347
Å
晶胞参数 c
6.1347
Å
α 角
110.84
°
β 角
110.84
°
γ 角
110.84
°

组成

元素组成(原子分数)
组成信息
化学式
InCu7H12
In
1.00 · 5.0%
Cu
7.00 · 35.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.2455
eV/atom
形成能
0.2271
eV/atom
校正后总能量
-66.2235
eV
原始总能量
-66.2235
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
2.5865
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_122_spg1

分解产物

CuH4 Cu InH2

计算时间

2024-08-15 21:44:33.640127

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: agm007352840).

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 agm007352840
data_agm007352840
_cell_length_a     6.13470
_cell_length_b     6.13470
_cell_length_c     6.13470
_cell_angle_alpha  110.83563
_cell_angle_beta   110.83563
_cell_angle_gamma  110.83563
_cell_volume       168.15359
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.27154 0.15379 0.62970 1.00000
  Cu2 Cu 0.84621 0.37030 0.72846 1.00000
  Cu3 Cu 0.37030 0.72846 0.84621 1.00000
  Cu4 Cu 0.50000 0.50000 0.50000 1.00000
  Cu5 Cu 0.62970 0.27154 0.15379 1.00000
  Cu6 Cu 0.15379 0.62970 0.27154 1.00000
  Cu7 Cu 0.72846 0.84621 0.37030 1.00000
  H1 H 0.34961 0.00581 0.82999 1.00000
  H2 H 0.99419 0.17001 0.65039 1.00000
  H3 H 0.47413 0.51057 0.81203 1.00000
  H4 H 0.48943 0.18797 0.52587 1.00000
  H5 H 0.17001 0.65039 0.99419 1.00000
  H6 H 0.18797 0.52587 0.48943 1.00000
  H7 H 0.81203 0.47413 0.51057 1.00000
  H8 H 0.82999 0.34961 0.00581 1.00000
  H9 H 0.51057 0.81203 0.47413 1.00000
  H10 H 0.52587 0.48943 0.18797 1.00000
  H11 H 0.00581 0.82999 0.34961 1.00000
  H12 H 0.65039 0.99419 0.17001 1.00000
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