In(HO)3

Alexandria ALEX

Alex-ID: agm005272152 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

In(HO)3

Alex-ID

agm005272152

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

259.32

Å³

晶胞参数 a

6.9659

晶胞参数 b

6.9651

晶胞参数 c

6.9622

α 角

109.53

β 角

111.74

γ 角

107.27

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

0.0567

eV/atom

形成能

-1.5574

eV/atom

校正后总能量

-153.0623

原始总能量

-144.6348

电子结构

间接带隙

2.1183

直接带隙

2.1761

费米能级态密度

0.0000

总磁矩

0.0845

μB

其他信息

原型 ID

AB3C3_244_spg1

分解产物

In(HO)3

计算时间

2023-05-11 07:46:25.590404

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: agm005272152).

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 agm005272152
data_agm005272152
_cell_length_a     6.96588
_cell_length_b     6.96506
_cell_length_c     6.96223
_cell_angle_alpha  109.53369
_cell_angle_beta   111.73600
_cell_angle_gamma  107.27449
_cell_volume       259.31779
_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 0.50454 0.52552 0.50143 1.00000
  In2 In 0.99937 0.99378 0.50241 1.00000
  In3 In 0.98652 0.48220 0.99206 1.00000
  In4 In 0.50251 0.00229 0.96118 1.00000
  H1 H 0.82004 0.45800 0.27994 1.00000
  H2 H 0.29822 0.31696 0.01758 1.00000
  H3 H 0.28778 0.83097 0.44021 1.00000
  H4 H 0.69964 0.02632 0.65840 1.00000
  H5 H 0.53618 0.37419 0.81686 1.00000
  H6 H 0.70113 0.74181 0.03803 1.00000
  H7 H 0.62630 0.16047 0.45305 1.00000
  H8 H 0.34118 0.02776 0.29832 1.00000
  H9 H 0.02176 0.32561 0.34881 1.00000
  H10 H 0.17853 0.46296 0.64292 1.00000
  H11 H 0.34708 0.65785 0.99470 1.00000
  H12 H 0.96587 0.68335 0.65081 1.00000
  O1 O 0.83415 0.33425 0.16893 1.00000
  O2 O 0.50800 0.84230 0.64923 1.00000
  O3 O 0.83896 0.66826 0.51289 1.00000
  O4 O 0.28533 0.43422 0.14687 1.00000
  O5 O 0.15622 0.83156 0.30843 1.00000
  O6 O 0.32007 0.16332 0.82767 1.00000
  O7 O 0.70454 0.87233 0.15958 1.00000
  O8 O 0.81993 0.15627 0.65374 1.00000
  O9 O 0.66125 0.50038 0.82291 1.00000
  O10 O 0.15760 0.33769 0.49423 1.00000
  O11 O 0.48471 0.15405 0.32081 1.00000
  O12 O 0.21451 0.65823 0.87399 1.00000

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