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Y(InH4)3

Alexandria ALEX

Alex-ID: agm075804792 · 空间群: Im-3m (#229)

基础信息

化学式
Y(InH4)3
Alex-ID
agm075804792
元素数
3
位点数
16
空间群
Im-3m (#229)
晶系
cubic
体积
136.44
ų
晶胞参数 a
5.6172
Å
晶胞参数 b
5.6172
Å
晶胞参数 c
5.6172
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成(原子分数)
组成信息
化学式
Y(InH4)3
Y
1.00 · 6.3%
In
3.00 · 18.8%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.5699
eV/atom
形成能
0.3756
eV/atom
校正后总能量
-47.6387
eV
原始总能量
-47.6387
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3047
eV
费米能级态密度
1.5909
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_390_spg229

分解产物

InH10 InH2 YH3

计算时间

2025-06-11 16:12:24

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: agm075804792).

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 agm075804792
data_agm075804792
_cell_length_a     5.61715
_cell_length_b     5.61715
_cell_length_c     5.61715
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       136.43529
_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
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.00000 1.00000
  H1 H 0.75606 0.00000 0.24394 1.00000
  H2 H 0.75606 0.51212 0.75606 1.00000
  H3 H 0.24394 0.48788 0.24394 1.00000
  H4 H 0.24394 0.00000 0.75606 1.00000
  H5 H 0.00000 0.75606 0.24394 1.00000
  H6 H 0.48788 0.24394 0.24394 1.00000
  H7 H 0.51212 0.75606 0.75606 1.00000
  H8 H 0.00000 0.24394 0.75606 1.00000
  H9 H 0.24394 0.24394 0.48788 1.00000
  H10 H 0.75606 0.24394 0.00000 1.00000
  H11 H 0.24394 0.75606 0.00000 1.00000
  H12 H 0.75606 0.75606 0.51212 1.00000
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