In(HO)3

Alexandria ALEX

Alex-ID: agm003236403 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

In(HO)3

Alex-ID

agm003236403

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

263.45

Å³

晶胞参数 a

7.0284

晶胞参数 b

6.9969

晶胞参数 c

7.0059

α 角

109.86

β 角

111.64

γ 角

107.36

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

0.0446

eV/atom

形成能

-1.5695

eV/atom

校正后总能量

-153.3994

原始总能量

-144.9720

电子结构

间接带隙

2.1029

直接带隙

2.1222

费米能级态密度

0.0000

总磁矩

0.0608

μB

其他信息

原型 ID

AB3C3_219_spg1

分解产物

In(HO)3

计算时间

2021-12-13 01:09:03.527342

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: agm003236403).

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 agm003236403
data_agm003236403
_cell_length_a     7.02845
_cell_length_b     6.99687
_cell_length_c     7.00594
_cell_angle_alpha  109.86049
_cell_angle_beta   111.64118
_cell_angle_gamma  107.36422
_cell_volume       263.45317
_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 0.50236 0.99878 0.00042 1.00000
  In2 In 0.00633 0.48586 0.00509 1.00000
  In3 In 0.00159 0.99927 0.49917 1.00000
  In4 In 0.48494 0.48701 0.48108 1.00000
  H1 H 0.82145 0.44405 0.26968 1.00000
  H2 H 0.71132 0.16418 0.54787 1.00000
  H3 H 0.54600 0.71034 0.16934 1.00000
  H4 H 0.89232 0.80612 0.71435 1.00000
  H5 H 0.03997 0.30905 0.35660 1.00000
  H6 H 0.30259 0.26959 0.97214 1.00000
  H7 H 0.70287 0.64676 0.95223 1.00000
  H8 H 0.63499 0.95243 0.68434 1.00000
  H9 H 0.28023 0.82760 0.45479 1.00000
  H10 H 0.35572 0.03669 0.31187 1.00000
  H11 H 0.18487 0.51095 0.69678 1.00000
  H12 H 0.03807 0.65104 0.69183 1.00000
  O1 O 0.83111 0.31897 0.16234 1.00000
  O2 O 0.48723 0.15577 0.32215 1.00000
  O3 O 0.83485 0.15808 0.67265 1.00000
  O4 O 0.32610 0.48815 0.16108 1.00000
  O5 O 0.66683 0.82649 0.16254 1.00000
  O6 O 0.84351 0.70206 0.55000 1.00000
  O7 O 0.16872 0.31631 0.49156 1.00000
  O8 O 0.28222 0.12227 0.84506 1.00000
  O9 O 0.72850 0.55139 0.83141 1.00000
  O10 O 0.15458 0.82772 0.32616 1.00000
  O11 O 0.50989 0.83367 0.68185 1.00000
  O12 O 0.16984 0.64090 0.80841 1.00000

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