导航

HEAS Data Platform · 材料科学计算数据库

In(HO)3

Alexandria ALEX

Alex-ID: agm005277083 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
In(HO)3
Alex-ID
agm005277083
元素数
3
位点数
28
空间群
R-3 (#148)
晶系
trigonal
体积
260.44
ų
晶胞参数 a
6.9822
Å
晶胞参数 b
6.9822
Å
晶胞参数 c
6.9822
Å
α 角
109.63
°
β 角
109.63
°
γ 角
109.63
°

组成

元素组成（原子分数）
组成信息
化学式
In(HO)3
In
4.00 · 14.3%
H
12.00 · 42.9%
O
12.00 · 42.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.6141
eV/atom
校正后总能量
-154.6485
eV
原始总能量
-146.2210
eV

电子结构

间接带隙
2.8240
eV
直接带隙
2.8766
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

AB3C3_83_spg148

分解产物

In(HO)3

计算时间

2023-05-11 06:53:44.479507

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: agm005277083).

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 agm005277083
data_agm005277083
_cell_length_a     6.98219
_cell_length_b     6.98219
_cell_length_c     6.98219
_cell_angle_alpha  109.63368
_cell_angle_beta   109.63368
_cell_angle_gamma  109.63368
_cell_volume       260.44307
_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 0.50000 0.00000 1.00000
  In2 In 0.50000 0.00000 0.00000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  H1 H 0.82728 0.45061 0.27763 1.00000
  H2 H 0.17272 0.54939 0.72237 1.00000
  H3 H 0.04263 0.31386 0.35696 1.00000
  H4 H 0.95737 0.68614 0.64304 1.00000
  H5 H 0.27763 0.82728 0.45061 1.00000
  H6 H 0.72237 0.17272 0.54939 1.00000
  H7 H 0.35696 0.04263 0.31386 1.00000
  H8 H 0.64304 0.95737 0.68614 1.00000
  H9 H 0.45061 0.27763 0.82728 1.00000
  H10 H 0.54939 0.72237 0.17272 1.00000
  H11 H 0.31386 0.35696 0.04263 1.00000
  H12 H 0.68614 0.64304 0.95737 1.00000
  O1 O 0.83403 0.32547 0.16150 1.00000
  O2 O 0.16597 0.67453 0.83850 1.00000
  O3 O 0.16689 0.32054 0.48921 1.00000
  O4 O 0.83311 0.67946 0.51079 1.00000
  O5 O 0.16150 0.83403 0.32547 1.00000
  O6 O 0.83850 0.16597 0.67453 1.00000
  O7 O 0.48921 0.16689 0.32054 1.00000
  O8 O 0.51079 0.83311 0.67946 1.00000
  O9 O 0.32547 0.16150 0.83403 1.00000
  O10 O 0.67453 0.83850 0.16597 1.00000
  O11 O 0.32054 0.48921 0.16689 1.00000
  O12 O 0.67946 0.51079 0.83311 1.00000
获取直接链接