In(HO)3

Alexandria ALEX

Alex-ID: agm080650992 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

In(HO)3

Alex-ID

agm080650992

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

252.71

Å³

晶胞参数 a

6.3223

晶胞参数 b

6.3223

晶胞参数 c

6.3223

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

In(HO)3

4.00 · 14.3%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.0686

eV/atom

形成能

-1.5455

eV/atom

校正后总能量

-152.7287

原始总能量

-144.3012

电子结构

间接带隙

2.3912

直接带隙

2.3912

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_2850_spg212

分解产物

In(HO)3

计算时间

2025-03-01 04:21:08

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: agm080650992).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm080650992
data_agm080650992
_cell_length_a     6.32233
_cell_length_b     6.32233
_cell_length_c     6.32233
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       252.71487
_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 0.91545 0.91545 0.91545 1.00000
  In2 In 0.58455 0.08455 0.41545 1.00000
  In3 In 0.08455 0.41545 0.58455 1.00000
  In4 In 0.41545 0.58455 0.08455 1.00000
  H1 H 0.50302 0.43629 0.69747 1.00000
  H2 H 0.99698 0.56371 0.19747 1.00000
  H3 H 0.49698 0.93629 0.80253 1.00000
  H4 H 0.00302 0.06371 0.30253 1.00000
  H5 H 0.69747 0.50302 0.43629 1.00000
  H6 H 0.19747 0.99698 0.56371 1.00000
  H7 H 0.80253 0.49698 0.93629 1.00000
  H8 H 0.30253 0.00302 0.06371 1.00000
  H9 H 0.43629 0.69747 0.50302 1.00000
  H10 H 0.56371 0.19747 0.99698 1.00000
  H11 H 0.93629 0.80253 0.49698 1.00000
  H12 H 0.06371 0.30253 0.00302 1.00000
  O1 O 0.37655 0.51684 0.74197 1.00000
  O2 O 0.12345 0.48316 0.24197 1.00000
  O3 O 0.62345 0.01684 0.75803 1.00000
  O4 O 0.87655 0.98316 0.25803 1.00000
  O5 O 0.74197 0.37655 0.51684 1.00000
  O6 O 0.24197 0.12345 0.48316 1.00000
  O7 O 0.75803 0.62345 0.01684 1.00000
  O8 O 0.25803 0.87655 0.98316 1.00000
  O9 O 0.51684 0.74197 0.37655 1.00000
  O10 O 0.48316 0.24197 0.12345 1.00000
  O11 O 0.01684 0.75803 0.62345 1.00000
  O12 O 0.98316 0.25803 0.87655 1.00000

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