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Sc(In2H5)2

Alexandria ALEX

Alex-ID: agm006519087 · 空间群: C2/m (#12)

基础信息

化学式
Sc(In2H5)2
Alex-ID
agm006519087
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
166.04
ų
晶胞参数 a
3.6085
Å
晶胞参数 b
3.6085
Å
晶胞参数 c
15.0721
Å
α 角
96.68
°
β 角
96.68
°
γ 角
58.61
°

组成

元素组成(原子分数)
组成信息
化学式
Sc(In2H5)2
Sc
1.00 · 6.7%
In
4.00 · 26.7%
H
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.3153
eV/atom
形成能
0.1327
eV/atom
校正后总能量
-47.8177
eV
原始总能量
-47.8176
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
1.2621
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_8_spg166

分解产物

InH2 ScH3 In

计算时间

2024-08-07 16:39:11.494408

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: agm006519087).

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 agm006519087
data_agm006519087
_cell_length_a     3.60851
_cell_length_b     3.60851
_cell_length_c     15.07210
_cell_angle_alpha  96.68423
_cell_angle_beta   96.68423
_cell_angle_gamma  58.61486
_cell_volume       166.04454
_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
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
  In1 In 0.61369 0.61369 0.82000 1.00000
  In2 In 0.19926 0.19926 0.60540 1.00000
  In3 In 0.80074 0.80074 0.39460 1.00000
  In4 In 0.38631 0.38631 0.18000 1.00000
  H1 H 0.04437 0.04437 0.13339 1.00000
  H2 H 0.84817 0.84817 0.55220 1.00000
  H3 H 0.44016 0.44016 0.32820 1.00000
  H4 H 0.67740 0.67740 0.03161 1.00000
  H5 H 0.26652 0.26652 0.77155 1.00000
  H6 H 0.32260 0.32260 0.96839 1.00000
  H7 H 0.15183 0.15183 0.44780 1.00000
  H8 H 0.73348 0.73348 0.22845 1.00000
  H9 H 0.95563 0.95563 0.86661 1.00000
  H10 H 0.55984 0.55984 0.67180 1.00000
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