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BaIO5

Alexandria ALEX

Alex-ID: agm005235745 · 空间群: P-1 (#2)

基础信息

化学式
BaIO5
Alex-ID
agm005235745
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
287.12
ų
晶胞参数 a
4.6343
Å
晶胞参数 b
8.6715
Å
晶胞参数 c
8.7122
Å
α 角
120.59
°
β 角
94.97
°
γ 角
101.92
°

组成

元素组成(原子分数)
组成信息
化学式
BaIO5
Ba
2.00 · 14.3%
I
2.00 · 14.3%
O
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.3064
eV/atom
形成能
-1.3078
eV/atom
校正后总能量
-74.8369
eV
原始总能量
-67.8140
eV

电子结构

间接带隙
0.4205
eV
直接带隙
0.4872
eV
费米能级态密度
-0.2386
总磁矩
1.9233
μB

其他信息

原型 ID

ABC5_596_spg2

分解产物

Ba5(IO6)2 BaO10 Ba(IO3)2

计算时间

2023-05-06 21:46:23.375871

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: agm005235745).

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 agm005235745
data_agm005235745
_cell_length_a     4.63426
_cell_length_b     8.67148
_cell_length_c     8.71219
_cell_angle_alpha  120.59288
_cell_angle_beta   94.96929
_cell_angle_gamma  101.92440
_cell_volume       287.12448
_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 0.20341 0.33333 0.06903 1.00000
  Ba2 Ba 0.79659 0.66667 0.93097 1.00000
  I1 I 0.05064 0.31238 0.58532 1.00000
  I2 I 0.94936 0.68762 0.41468 1.00000
  O1 O 0.33952 0.96347 0.21187 1.00000
  O2 O 0.66048 0.03653 0.78813 1.00000
  O3 O 0.56920 0.91481 0.23891 1.00000
  O4 O 0.43080 0.08519 0.76109 1.00000
  O5 O 0.21992 0.47796 0.86160 1.00000
  O6 O 0.78008 0.52204 0.13840 1.00000
  O7 O 0.17247 0.84886 0.77158 1.00000
  O8 O 0.82753 0.15114 0.22842 1.00000
  O9 O 0.56475 0.17533 0.20163 1.00000
  O10 O 0.43525 0.82467 0.79837 1.00000
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