导航

HEAS Data Platform · 材料科学计算数据库

In(BO2)5

Alexandria ALEX

Alex-ID: agm005285575 · 空间群: C2 (#5)

基础信息

化学式
In(BO2)5
Alex-ID
agm005285575
元素数
3
位点数
16
空间群
C2 (#5)
晶系
monoclinic
体积
145.27
ų
晶胞参数 a
4.5129
Å
晶胞参数 b
4.5129
Å
晶胞参数 c
8.5937
Å
α 角
82.88
°
β 角
82.88
°
γ 角
120.96
°

组成

元素组成(原子分数)
组成信息
化学式
In(BO2)5
In
1.00 · 6.3%
B
5.00 · 31.3%
O
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.0906
eV/atom
形成能
-2.4292
eV/atom
校正后总能量
-124.6065
eV
原始总能量
-117.5836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1219
eV
费米能级态密度
3.0639
总磁矩
2.0398
μB

其他信息

原型 ID

AB5C10_19_spg5

分解产物

InBO3 B2O3 O2

计算时间

2023-05-07 00:29:15.320745

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: agm005285575).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005285575
data_agm005285575
_cell_length_a     4.51293
_cell_length_b     4.51293
_cell_length_c     8.59374
_cell_angle_alpha  82.88008
_cell_angle_beta   82.88008
_cell_angle_gamma  120.95734
_cell_volume       145.26626
_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 0.62912 0.37088 0.00000 1.00000
  B1 B 0.08626 0.14530 0.77301 1.00000
  B2 B 0.85470 0.91374 0.22699 1.00000
  B3 B 0.40134 0.80102 0.77336 1.00000
  B4 B 0.19898 0.59866 0.22664 1.00000
  B5 B 0.38076 0.61924 0.50000 1.00000
  O1 O 0.43604 0.87396 0.59986 1.00000
  O2 O 0.12604 0.56396 0.40014 1.00000
  O3 O 0.09857 0.43131 0.84670 1.00000
  O4 O 0.56869 0.90143 0.15330 1.00000
  O5 O 0.32306 0.04713 0.84060 1.00000
  O6 O 0.95287 0.67694 0.15940 1.00000
  O7 O 0.72075 0.82846 0.81945 1.00000
  O8 O 0.17154 0.27925 0.18055 1.00000
  O9 O 0.22737 0.26519 0.60005 1.00000
  O10 O 0.73481 0.77263 0.39995 1.00000
获取直接链接