In12Sb3O5

Alexandria ALEX

Alex-ID: agm001817889 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式

In12Sb3O5

Alex-ID

agm001817889

元素数

位点数

空间群

Ia-3d (#230)

晶系

cubic

体积

1,977.74

Å³

晶胞参数 a

13.6961

晶胞参数 b

13.6961

晶胞参数 c

13.6961

α 角

109.47

β 角

109.47

γ 角

109.47

组成

元素组成（原子分数）

组成信息

化学式

In12Sb3O5

12.00 · 15.0%

20.00 · 25.0%

48.00 · 60.0%

能量与稳定性

凸包上方能量

0.3401

eV/atom

形成能

-0.5242

eV/atom

校正后总能量

-323.5103

原始总能量

-309.4645

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

27.2918

总磁矩

0.0000

μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

InSb In InO

计算时间

2021-07-24 17:33:31.951351

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: agm001817889).

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 agm001817889
data_agm001817889
_cell_length_a     13.69610
_cell_length_b     13.69610
_cell_length_c     13.69610
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1977.73924
_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
  Sb1 Sb 0.75000 0.37500 0.12500 1.00000
  Sb2 Sb 0.87500 0.75000 0.12500 1.00000
  Sb3 Sb 0.37500 0.75000 0.62500 1.00000
  Sb4 Sb 0.25000 0.12500 0.37500 1.00000
  Sb5 Sb 0.87500 0.12500 0.25000 1.00000
  Sb6 Sb 0.37500 0.62500 0.25000 1.00000
  Sb7 Sb 0.62500 0.37500 0.75000 1.00000
  Sb8 Sb 0.12500 0.87500 0.75000 1.00000
  Sb9 Sb 0.75000 0.87500 0.62500 1.00000
  Sb10 Sb 0.62500 0.25000 0.37500 1.00000
  Sb11 Sb 0.12500 0.25000 0.87500 1.00000
  Sb12 Sb 0.25000 0.62500 0.87500 1.00000
  O1 O 0.12500 0.37500 0.25000 1.00000
  O2 O 0.00000 0.50000 0.00000 1.00000
  O3 O 0.00000 0.00000 0.00000 1.00000
  O4 O 0.37500 0.25000 0.12500 1.00000
  O5 O 0.50000 0.00000 0.50000 1.00000
  O6 O 0.50000 0.50000 0.00000 1.00000
  O7 O 0.12500 0.75000 0.37500 1.00000
  O8 O 0.75000 0.12500 0.87500 1.00000
  O9 O 0.75000 0.62500 0.37500 1.00000
  O10 O 0.37500 0.12500 0.75000 1.00000
  O11 O 0.62500 0.87500 0.25000 1.00000
  O12 O 0.50000 0.50000 0.50000 1.00000
  O13 O 0.50000 0.00000 0.00000 1.00000
  O14 O 0.00000 0.00000 0.50000 1.00000
  O15 O 0.25000 0.37500 0.62500 1.00000
  O16 O 0.25000 0.87500 0.12500 1.00000
  O17 O 0.00000 0.50000 0.50000 1.00000
  O18 O 0.87500 0.25000 0.62500 1.00000
  O19 O 0.62500 0.75000 0.87500 1.00000
  O20 O 0.87500 0.62500 0.75000 1.00000
  In1 In 0.70048 0.10852 0.01554 1.00000
  In2 In 0.31505 0.51554 0.40701 1.00000
  In3 In 0.98446 0.39148 0.29952 1.00000
  In4 In 0.51554 0.20048 0.10852 1.00000
  In5 In 0.59196 0.70048 0.68495 1.00000
  In6 In 0.98446 0.59299 0.18495 1.00000
  In7 In 0.31505 0.79952 0.40804 1.00000
  In8 In 0.09299 0.90804 0.10852 1.00000
  In9 In 0.59299 0.98446 0.68495 1.00000
  In10 In 0.70048 0.59196 0.18495 1.00000
  In11 In 0.79952 0.48446 0.39148 1.00000
  In12 In 0.81505 0.90701 0.01554 1.00000
  In13 In 0.10852 0.70048 0.51554 1.00000
  In14 In 0.39148 0.40701 0.09196 1.00000
  In15 In 0.09196 0.90701 0.39148 1.00000
  In16 In 0.40804 0.10852 0.59299 1.00000
  In17 In 0.09196 0.18495 0.20048 1.00000
  In18 In 0.48446 0.68495 0.09299 1.00000
  In19 In 0.81505 0.90804 0.29952 1.00000
  In20 In 0.10852 0.40804 0.09299 1.00000
  In21 In 0.39148 0.98446 0.79952 1.00000
  In22 In 0.59299 0.60852 0.40804 1.00000
  In23 In 0.90701 0.81505 0.51554 1.00000
  In24 In 0.79952 0.31505 0.90804 1.00000
  In25 In 0.40701 0.39148 0.59196 1.00000
  In26 In 0.09299 0.18495 0.48446 1.00000
  In27 In 0.20048 0.68495 0.09196 1.00000
  In28 In 0.18495 0.09196 0.70048 1.00000
  In29 In 0.60852 0.01554 0.20048 1.00000
  In30 In 0.89148 0.59196 0.90701 1.00000
  In31 In 0.51554 0.31505 0.90701 1.00000
  In32 In 0.59196 0.89148 0.40701 1.00000
  In33 In 0.90804 0.81505 0.79952 1.00000
  In34 In 0.90804 0.09299 0.60852 1.00000
  In35 In 0.89148 0.29952 0.48446 1.00000
  In36 In 0.18495 0.09299 0.98446 1.00000
  In37 In 0.60852 0.59299 0.90804 1.00000
  In38 In 0.40701 0.01554 0.31505 1.00000
  In39 In 0.29952 0.40804 0.81505 1.00000
  In40 In 0.20048 0.51554 0.60852 1.00000
  In41 In 0.90701 0.09196 0.89148 1.00000
  In42 In 0.68495 0.20048 0.59196 1.00000
  In43 In 0.48446 0.79952 0.89148 1.00000
  In44 In 0.01554 0.40701 0.81505 1.00000
  In45 In 0.40804 0.29952 0.31505 1.00000
  In46 In 0.01554 0.60852 0.70048 1.00000
  In47 In 0.68495 0.48446 0.59299 1.00000
  In48 In 0.29952 0.89148 0.98446 1.00000

获取直接链接