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K4Ba8Au

Alexandria ALEX

Alex-ID: agm097974482 · 空间群: Imm2 (#44)

基础信息

化学式
K4Ba8Au
Alex-ID
agm097974482
元素数
3
位点数
13
空间群
Imm2 (#44)
晶系
orthorhombic
体积
823.11
ų
晶胞参数 a
6.7528
Å
晶胞参数 b
12.2355
Å
晶胞参数 c
12.2350
Å
α 角
59.16
°
β 角
106.01
°
γ 角
106.01
°

组成

元素组成(原子分数)
组成信息
化学式
K4Ba8Au
K
4.00 · 30.8%
Ba
8.00 · 61.5%
Au
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.1041
eV/atom
形成能
-0.0184
eV/atom
校正后总能量
-23.3078
eV
原始总能量
-23.3078
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.9661
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1732_spg8

分解产物

Ba3Au K Ba

计算时间

2025-06-16 05:43:02

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: agm097974482).

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 agm097974482
data_agm097974482
_cell_length_a     6.75284
_cell_length_b     12.23545
_cell_length_c     12.23504
_cell_angle_alpha  59.15544
_cell_angle_beta   106.01170
_cell_angle_gamma  106.01338
_cell_volume       823.11260
_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 0.07688 0.96160 0.96151 1.00000
  K2 K 0.91170 0.54381 0.04863 1.00000
  K3 K 0.07649 0.46105 0.46111 1.00000
  K4 K 0.91175 0.04868 0.54387 1.00000
  Ba1 Ba 0.73656 0.12111 0.12126 1.00000
  Ba2 Ba 0.57734 0.69826 0.22579 1.00000
  Ba3 Ba 0.74903 0.63376 0.63359 1.00000
  Ba4 Ba 0.57746 0.22591 0.69839 1.00000
  Ba5 Ba 0.24397 0.87403 0.38313 1.00000
  Ba6 Ba 0.40347 0.28789 0.28814 1.00000
  Ba7 Ba 0.24407 0.38324 0.87413 1.00000
  Ba8 Ba 0.41570 0.80040 0.80017 1.00000
  Au1 Au 0.57560 0.96028 0.96027 1.00000
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