K4IO

Alexandria ALEX

Alex-ID: agm005779370 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K4IO

Alex-ID

agm005779370

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,095.97

Å³

晶胞参数 a

13.9303

晶胞参数 b

14.6440

晶胞参数 c

9.0808

α 角

90.00

β 角

90.00

γ 角

143.73

组成

元素组成（原子分数）

组成信息

化学式

K4IO

16.00 · 66.7%

4.00 · 16.7%

能量与稳定性

凸包上方能量

0.0596

eV/atom

形成能

-1.0956

eV/atom

校正后总能量

-69.9633

原始总能量

-67.1541

电子结构

间接带隙

0.0000

直接带隙

0.0663

费米能级态密度

5.1824

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_3369_spg14

分解产物

K10I4O3 K9O2 K4I2O

计算时间

2023-07-31 13:14:40.847488

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: agm005779370).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005779370
data_agm005779370
_cell_length_a     13.93033
_cell_length_b     14.64402
_cell_length_c     9.08077
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.72695
_cell_volume       1095.96693
_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 0.59325 0.88867 0.86246 1.00000
  K2 K 0.94210 0.04329 0.73132 1.00000
  K3 K 0.68414 0.23184 0.39351 1.00000
  K4 K 0.49030 0.28589 0.59048 1.00000
  K5 K 0.81586 0.26816 0.89351 1.00000
  K6 K 0.00970 0.21411 0.09048 1.00000
  K7 K 0.55790 0.45671 0.23132 1.00000
  K8 K 0.90675 0.61133 0.36246 1.00000
  K9 K 0.09325 0.38867 0.63754 1.00000
  K10 K 0.44210 0.54329 0.76868 1.00000
  K11 K 0.99030 0.78589 0.90952 1.00000
  K12 K 0.18414 0.73184 0.10649 1.00000
  K13 K 0.50970 0.71411 0.40952 1.00000
  K14 K 0.31586 0.76816 0.60649 1.00000
  K15 K 0.05790 0.95671 0.26868 1.00000
  K16 K 0.40675 0.11133 0.13754 1.00000
  I1 I 0.27984 0.21322 0.92856 1.00000
  I2 I 0.22016 0.28678 0.42856 1.00000
  I3 I 0.77984 0.71322 0.57144 1.00000
  I4 I 0.72016 0.78678 0.07144 1.00000
  O1 O 0.90575 0.17394 0.84057 1.00000
  O2 O 0.59425 0.32606 0.34057 1.00000
  O3 O 0.40575 0.67394 0.65943 1.00000
  O4 O 0.09425 0.82606 0.15943 1.00000

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