InI3O11

Alexandria ALEX

Alex-ID: agm008290339 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

InI3O11

Alex-ID

agm008290339

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

556.47

Å³

晶胞参数 a

8.3855

晶胞参数 b

8.4682

晶胞参数 c

9.4100

α 角

69.52

β 角

70.52

γ 角

65.75

组成

元素组成（原子分数）

组成信息

化学式

InI3O11

2.00 · 6.7%

6.00 · 20.0%

22.00 · 73.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.9377

eV/atom

校正后总能量

-152.0501

原始总能量

-136.5998

电子结构

间接带隙

1.9643

直接带隙

1.9806

费米能级态密度

0.0000

总磁矩

3.9772

μB

其他信息

原型 ID

AB3C11_61_spg2

分解产物

InI3O11

计算时间

2025-01-25 05:54:10

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: agm008290339).

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 agm008290339
data_agm008290339
_cell_length_a     8.38555
_cell_length_b     8.46818
_cell_length_c     9.41001
_cell_angle_alpha  69.51518
_cell_angle_beta   70.51742
_cell_angle_gamma  65.75445
_cell_volume       556.46986
_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 0.69095 0.93653 0.35956 1.00000
  In2 In 0.30905 0.06347 0.64044 1.00000
  I1 I 0.74587 0.10658 0.63245 1.00000
  I2 I 0.25413 0.89342 0.36755 1.00000
  I3 I 0.65422 0.59916 0.63388 1.00000
  I4 I 0.34578 0.40084 0.36612 1.00000
  I5 I 0.79406 0.22575 0.99386 1.00000
  I6 I 0.20594 0.77425 0.00614 1.00000
  O1 O 0.79167 0.31606 0.55729 1.00000
  O2 O 0.20833 0.68394 0.44271 1.00000
  O3 O 0.82760 0.04916 0.44032 1.00000
  O4 O 0.17240 0.95084 0.55968 1.00000
  O5 O 0.50156 0.19337 0.64687 1.00000
  O6 O 0.49844 0.80663 0.35313 1.00000
  O7 O 0.81775 0.65248 0.45066 1.00000
  O8 O 0.18225 0.34752 0.54934 1.00000
  O9 O 0.56917 0.85293 0.62452 1.00000
  O10 O 0.43083 0.14707 0.37548 1.00000
  O11 O 0.78971 0.51542 0.77509 1.00000
  O12 O 0.21029 0.48458 0.22491 1.00000
  O13 O 0.85157 0.99436 0.13632 1.00000
  O14 O 0.14843 0.00564 0.86368 1.00000
  O15 O 0.66489 0.18284 0.89836 1.00000
  O16 O 0.33511 0.81716 0.10164 1.00000
  O17 O 0.62884 0.35367 0.12844 1.00000
  O18 O 0.37116 0.64633 0.87156 1.00000
  O19 O 0.87291 0.72121 0.93793 1.00000
  O20 O 0.12709 0.27879 0.06207 1.00000
  O21 O 0.77114 0.67273 0.05998 1.00000
  O22 O 0.22886 0.32727 0.94002 1.00000

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