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IBrO

Alexandria ALEX

Alex-ID: agm005676155 · 空间群: Fdd2 (#43)

基础信息

化学式
IBrO
Alex-ID
agm005676155
元素数
3
位点数
12
空间群
Fdd2 (#43)
晶系
orthorhombic
体积
438.15
ų
晶胞参数 a
10.9725
Å
晶胞参数 b
10.9724
Å
晶胞参数 c
7.9212
Å
α 角
124.34
°
β 角
124.34
°
γ 角
100.69
°

组成

元素组成(原子分数)
组成信息
化学式
IBrO
I
4.00 · 33.3%
Br
4.00 · 33.3%
O
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1559
eV/atom
形成能
-0.2117
eV/atom
校正后总能量
-35.2647
eV
原始总能量
-32.4556
eV

电子结构

间接带隙
0.4373
eV
直接带隙
0.4373
eV
费米能级态密度
-0.2780
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_11055_spg43

分解产物

IBr Br I2O5

计算时间

2023-06-18 06:05:57.096904

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: agm005676155).

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 agm005676155
data_agm005676155
_cell_length_a     10.97248
_cell_length_b     10.97243
_cell_length_c     7.92115
_cell_angle_alpha  124.33908
_cell_angle_beta   124.33968
_cell_angle_gamma  100.69305
_cell_volume       438.15263
_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
  I1 I 0.92753 0.92265 0.42453 1.00000
  I2 I 0.25301 0.74813 0.07547 1.00000
  I3 I 0.49813 0.50301 0.57547 1.00000
  I4 I 0.67266 0.17753 0.92453 1.00000
  Br1 Br 0.04006 0.30296 0.38012 1.00000
  Br2 Br 0.05296 0.29006 0.88011 1.00000
  Br3 Br 0.40995 0.17284 0.11988 1.00000
  Br4 Br 0.92284 0.65994 0.61988 1.00000
  O1 O 0.63817 0.79289 0.04192 1.00000
  O2 O 0.34624 0.00097 0.45808 1.00000
  O3 O 0.54290 0.88817 0.54192 1.00000
  O4 O 0.75097 0.59625 0.95808 1.00000
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