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KIBr2O

Alexandria ALEX

Alex-ID: agm005226060 · 空间群: P2/m (#10)

基础信息

化学式
KIBr2O
Alex-ID
agm005226060
元素数
4
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
746.25
ų
晶胞参数 a
4.4013
Å
晶胞参数 b
13.1783
Å
晶胞参数 c
13.1208
Å
α 角
78.69
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
KIBr2O
K
4.00 · 20.0%
I
4.00 · 20.0%
Br
8.00 · 40.0%
O
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2506
eV/atom
形成能
-0.6985
eV/atom
校正后总能量
-57.7957
eV
原始总能量
-54.9865
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0105
eV
费米能级态密度
11.7777
总磁矩
1.3847
μB

其他信息

原型 ID

ABCD2_2102_spg10

分解产物

KIBr2 KIBr4 KIO3

计算时间

2023-05-09 00:05:00.039444

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: agm005226060).

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 agm005226060
data_agm005226060
_cell_length_a     4.40133
_cell_length_b     13.17827
_cell_length_c     13.12078
_cell_angle_alpha  78.68754
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       746.24552
_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
  K1 K 0.50000 0.85606 0.33311 1.00000
  K2 K 0.50000 0.14394 0.66689 1.00000
  K3 K 0.00000 0.33925 0.22567 1.00000
  K4 K 0.00000 0.66075 0.77433 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
  I2 I 0.00000 0.00000 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
  I4 I 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.56213 0.18947 1.00000
  Br2 Br 0.50000 0.43787 0.81053 1.00000
  Br3 Br 0.00000 0.07135 0.28954 1.00000
  Br4 Br 0.00000 0.92865 0.71046 1.00000
  Br5 Br 0.50000 0.68576 0.56275 1.00000
  Br6 Br 0.50000 0.31424 0.43725 1.00000
  Br7 Br 0.00000 0.20346 0.88611 1.00000
  Br8 Br 0.00000 0.79654 0.11389 1.00000
  O1 O 0.00000 0.79774 0.24681 1.00000
  O2 O 0.00000 0.20226 0.75319 1.00000
  O3 O 0.50000 0.35867 0.08066 1.00000
  O4 O 0.50000 0.64133 0.91934 1.00000
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