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K10Au4O

Alexandria ALEX

Alex-ID: agm005994498 · 空间群: I4/m (#87)

基础信息

化学式
K10Au4O
Alex-ID
agm005994498
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
581.43
ų
晶胞参数 a
7.7661
Å
晶胞参数 b
9.4840
Å
晶胞参数 c
9.4840
Å
α 角
80.35
°
β 角
65.83
°
γ 角
65.83
°

组成

元素组成(原子分数)
组成信息
化学式
K10Au4O
K
10.00 · 66.7%
Au
4.00 · 26.7%
O
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0854
eV/atom
形成能
-0.3599
eV/atom
校正后总能量
-34.4876
eV
原始总能量
-33.7853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0123
eV
费米能级态密度
9.4013
总磁矩
0.0005
μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

K4O K3AuO K5Au3

计算时间

2023-08-08 11:53:04.128349

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: agm005994498).

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 agm005994498
data_agm005994498
_cell_length_a     7.76607
_cell_length_b     9.48401
_cell_length_c     9.48402
_cell_angle_alpha  80.34981
_cell_angle_beta   65.83100
_cell_angle_gamma  65.83101
_cell_volume       581.43457
_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 0.25000 0.50000 0.50000 1.00000
  K2 K 0.68449 0.27044 0.91168 1.00000
  K3 K 0.04507 0.08832 0.27044 1.00000
  K4 K 0.40382 0.91168 0.72956 1.00000
  K5 K 0.86661 0.72956 0.08832 1.00000
  K6 K 0.31551 0.72956 0.08832 1.00000
  K7 K 0.75000 0.50000 0.50000 1.00000
  K8 K 0.13339 0.27044 0.91168 1.00000
  K9 K 0.59618 0.08832 0.27044 1.00000
  K10 K 0.95493 0.91168 0.72956 1.00000
  Au1 Au 0.39547 0.81178 0.39728 1.00000
  Au2 Au 0.79275 0.60272 0.81178 1.00000
  Au3 Au 0.20725 0.39728 0.18822 1.00000
  Au4 Au 0.60453 0.18822 0.60272 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
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