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Ba2HIO6

Alexandria ALEX

Alex-ID: agm004965705 · 空间群: Cm (#8)

基础信息

化学式
Ba2HIO6
Alex-ID
agm004965705
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
155.16
ų
晶胞参数 a
6.1591
Å
晶胞参数 b
6.1897
Å
晶胞参数 c
6.0462
Å
α 角
120.16
°
β 角
124.37
°
γ 角
87.32
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2HIO6
Ba
2.00 · 20.0%
H
1.00 · 10.0%
I
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0049
eV/atom
形成能
-2.0250
eV/atom
校正后总能量
-58.6345
eV
原始总能量
-54.4208
eV

电子结构

间接带隙
2.1575
eV
直接带隙
2.1575
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_651_spg1

分解产物

Ba5(IO6)2 Ba(IO3)2 H2O BaO10

计算时间

2022-07-23 17:03:54.402788

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: agm004965705).

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 agm004965705
data_agm004965705
_cell_length_a     6.15906
_cell_length_b     6.18972
_cell_length_c     6.04616
_cell_angle_alpha  120.15979
_cell_angle_beta   124.37343
_cell_angle_gamma  87.32129
_cell_volume       155.16297
_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
  Ba1 Ba 0.75766 0.25870 0.48979 1.00000
  Ba2 Ba 0.23172 0.73194 0.48961 1.00000
  H1 H 0.60767 0.71319 0.31969 1.00000
  I1 I 0.99814 0.99190 0.98934 1.00000
  O1 O 0.77668 0.76419 0.96422 1.00000
  O2 O 0.77603 0.69203 0.47156 1.00000
  O3 O 0.19865 0.18006 0.95458 1.00000
  O4 O 0.71852 0.14257 0.86046 1.00000
  O5 O 0.19539 0.24432 0.43469 1.00000
  O6 O 0.23852 0.78504 0.02401 1.00000
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