KAuI4

Alexandria ALEX

Alex-ID: agm005244309 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

KAuI4

Alex-ID

agm005244309

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

1,021.90

Å³

晶胞参数 a

7.1245

晶胞参数 b

10.3197

晶胞参数 c

14.2213

α 角

77.78

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

KAuI4

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0052

eV/atom

形成能

-0.5334

eV/atom

校正后总能量

-55.1225

原始总能量

-55.1225

电子结构

间接带隙

0.2319

直接带隙

0.2480

费米能级态密度

1.4027

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4_3979_spg14

分解产物

KAuI3 I

计算时间

2023-05-09 14:39:19.988791

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: agm005244309).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005244309
data_agm005244309
_cell_length_a     7.12453
_cell_length_b     10.31969
_cell_length_c     14.22128
_cell_angle_alpha  77.78055
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1021.90112
_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 0.43628 0.20310 0.81289 1.00000
  K2 K 0.93628 0.79690 0.68711 1.00000
  K3 K 0.56372 0.79690 0.18711 1.00000
  K4 K 0.06372 0.20310 0.31289 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  Au3 Au 0.00000 0.00000 0.00000 1.00000
  Au4 Au 0.50000 0.00000 0.50000 1.00000
  I1 I 0.57296 0.08243 0.31137 1.00000
  I2 I 0.07296 0.91757 0.18863 1.00000
  I3 I 0.42704 0.91757 0.68863 1.00000
  I4 I 0.92704 0.08243 0.81137 1.00000
  I5 I 0.20486 0.85829 0.45897 1.00000
  I6 I 0.70486 0.14171 0.04103 1.00000
  I7 I 0.79514 0.14171 0.54103 1.00000
  I8 I 0.29514 0.85829 0.95897 1.00000
  I9 I 0.35462 0.49200 0.32779 1.00000
  I10 I 0.85462 0.50800 0.17221 1.00000
  I11 I 0.64538 0.50800 0.67221 1.00000
  I12 I 0.14538 0.49200 0.82779 1.00000
  I13 I 0.78848 0.64437 0.41398 1.00000
  I14 I 0.28848 0.35563 0.08602 1.00000
  I15 I 0.21152 0.35563 0.58602 1.00000
  I16 I 0.71152 0.64437 0.91398 1.00000

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