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KAuI3

Alexandria ALEX

Alex-ID: agm003085122 · 空间群: C2/c (#15)

基础信息

化学式
KAuI3
Alex-ID
agm003085122
元素数
3
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
895.96
ų
晶胞参数 a
13.8505
Å
晶胞参数 b
10.8003
Å
晶胞参数 c
10.8003
Å
α 角
83.87
°
β 角
123.69
°
γ 角
56.31
°

组成

元素组成(原子分数)
组成信息
化学式
KAuI3
I
12.00 · 60.0%
K
4.00 · 20.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0841
eV/atom
形成能
-0.5623
eV/atom
校正后总能量
-47.3652
eV
原始总能量
-47.3652
eV

电子结构

间接带隙
0.5525
eV
直接带隙
0.6572
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_2745_spg15

分解产物

KAuI3

计算时间

2015-10-02 05:10:08

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: agm003085122).

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 agm003085122
data_agm003085122
_cell_length_a     13.85046
_cell_length_b     10.80028
_cell_length_c     10.80028
_cell_angle_alpha  83.86818
_cell_angle_beta   123.68797
_cell_angle_gamma  56.31203
_cell_volume       895.96386
_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 0.42970 0.31746 0.42094 1.00000
  I2 I 0.07030 0.92094 0.81746 1.00000
  I3 I 0.57030 0.68254 0.57906 1.00000
  I4 I 0.92970 0.07906 0.18254 1.00000
  I5 I 0.04186 0.26431 0.02049 1.00000
  I6 I 0.45814 0.52049 0.76431 1.00000
  I7 I 0.95814 0.73569 0.97951 1.00000
  I8 I 0.54186 0.47951 0.23569 1.00000
  I9 I 0.54401 0.99806 0.80792 1.00000
  I10 I 0.95599 0.30792 0.49806 1.00000
  I11 I 0.45599 0.00194 0.19208 1.00000
  I12 I 0.04401 0.69208 0.50194 1.00000
  K1 K 0.09571 0.40378 0.35814 1.00000
  K2 K 0.40429 0.85814 0.90378 1.00000
  K3 K 0.90429 0.59622 0.64186 1.00000
  K4 K 0.59571 0.14186 0.09622 1.00000
  Au1 Au 0.75000 0.12055 0.62055 1.00000
  Au2 Au 0.25000 0.87945 0.37945 1.00000
  Au3 Au 0.75000 0.38961 0.88961 1.00000
  Au4 Au 0.25000 0.61039 0.11039 1.00000
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