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K3Tl3AuO8

Alexandria ALEX

Alex-ID: agm004683030 · 空间群: C2/m (#12)

基础信息

化学式
K3Tl3AuO8
Alex-ID
agm004683030
元素数
4
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
256.89
ų
晶胞参数 a
6.8022
Å
晶胞参数 b
6.9514
Å
晶胞参数 c
7.4125
Å
α 角
118.21
°
β 角
90.00
°
γ 角
119.29
°

组成

元素组成(原子分数)
组成信息
化学式
K3Tl3AuO8
K
3.00 · 20.0%
Tl
3.00 · 20.0%
Au
1.00 · 6.7%
O
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0478
eV/atom
形成能
-1.2109
eV/atom
校正后总能量
-71.5124
eV
原始总能量
-65.8941
eV

电子结构

间接带隙
0.2340
eV
直接带隙
0.6335
eV
费米能级态密度
0.4840
总磁矩
1.0151
μB

其他信息

原型 ID

AB3C3D8_27_spg12

分解产物

KO4 KAuO2 KTlO2 Tl2O3

计算时间

2022-07-03 01:03:30.849016

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: agm004683030).

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 agm004683030
data_agm004683030
_cell_length_a     6.80220
_cell_length_b     6.95139
_cell_length_c     7.41245
_cell_angle_alpha  118.20779
_cell_angle_beta   90.00000
_cell_angle_gamma  119.29258
_cell_volume       256.89159
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.50000 1.00000
  Tl3 Tl 0.00000 0.50000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  O1 O 0.27044 0.54088 0.30591 1.00000
  O2 O 0.72956 0.45912 0.69409 1.00000
  O3 O 0.76183 0.52365 0.30441 1.00000
  O4 O 0.23817 0.47635 0.69559 1.00000
  O5 O 0.79300 0.02916 0.32342 1.00000
  O6 O 0.20700 0.97084 0.67658 1.00000
  O7 O 0.23616 0.02916 0.32342 1.00000
  O8 O 0.76384 0.97084 0.67658 1.00000
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