In(HO)3

Alexandria ALEX

Alex-ID: agm005288891 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

In(HO)3

Alex-ID

agm005288891

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

321.04

Å³

晶胞参数 a

7.8493

晶胞参数 b

7.5323

晶胞参数 c

7.4738

α 角

93.92

β 角

114.20

γ 角

121.32

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

0.3904

eV/atom

形成能

-1.2237

eV/atom

校正后总能量

-143.7176

原始总能量

-135.2901

电子结构

间接带隙

1.8830

直接带隙

2.0446

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C3_2937_spg1

分解产物

In(HO)3

计算时间

2024-10-19 03:30:05

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: agm005288891).

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 agm005288891
data_agm005288891
_cell_length_a     7.84931
_cell_length_b     7.53234
_cell_length_c     7.47384
_cell_angle_alpha  93.92067
_cell_angle_beta   114.20432
_cell_angle_gamma  121.32273
_cell_volume       321.03555
_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 0.60457 0.48494 0.39044 1.00000
  In2 In 0.55070 0.01253 0.07160 1.00000
  In3 In 0.06253 0.99659 0.39038 1.00000
  In4 In 0.08890 0.59667 0.11032 1.00000
  H1 H 0.41919 0.64394 0.48104 1.00000
  H2 H 0.28579 0.55882 0.70329 1.00000
  H3 H 0.04423 0.75236 0.71104 1.00000
  H4 H 0.85559 0.15593 0.96337 1.00000
  H5 H 0.60098 0.91553 0.40271 1.00000
  H6 H 0.92100 0.19699 0.56926 1.00000
  H7 H 0.13905 0.74893 0.33856 1.00000
  H8 H 0.68460 0.65149 0.91785 1.00000
  H9 H 0.58722 0.38648 0.03538 1.00000
  H10 H 0.23184 0.24290 0.93896 1.00000
  H11 H 0.55181 0.16800 0.51159 1.00000
  H12 H 0.62926 0.42503 0.77597 1.00000
  O1 O 0.41474 0.61429 0.34521 1.00000
  O2 O 0.10744 0.26493 0.87506 1.00000
  O3 O 0.40883 0.69685 0.69831 1.00000
  O4 O 0.83271 0.24997 0.03300 1.00000
  O5 O 0.94840 0.75756 0.56886 1.00000
  O6 O 0.61102 0.80407 0.91880 1.00000
  O7 O 0.67186 0.06888 0.40001 1.00000
  O8 O 0.10143 0.28295 0.67760 1.00000
  O9 O 0.19862 0.75689 0.92769 1.00000
  O10 O 0.50253 0.28648 0.09956 1.00000
  O11 O 0.71737 0.53487 0.92222 1.00000
  O12 O 0.49530 0.25414 0.53568 1.00000

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