K3BiAu2

Alexandria ALEX

Alex-ID: agm005677301 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

K3BiAu2

Alex-ID

agm005677301

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

928.39

Å³

晶胞参数 a

9.6948

晶胞参数 b

9.1816

晶胞参数 c

10.7949

α 角

90.00

β 角

104.94

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K3BiAu2

12.00 · 50.0%

4.00 · 16.7%

8.00 · 33.3%

能量与稳定性

凸包上方能量

0.0539

eV/atom

形成能

-0.3469

eV/atom

校正后总能量

-63.2945

原始总能量

-63.2945

电子结构

间接带隙

0.6399

直接带隙

0.6576

费米能级态密度

-0.2464

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_2093_spg11

分解产物

K2BiAu KAu

计算时间

2023-08-19 01:44:03.321686

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: agm005677301).

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 agm005677301
data_agm005677301
_cell_length_a     9.69476
_cell_length_b     9.18158
_cell_length_c     10.79488
_cell_angle_alpha  90.00000
_cell_angle_beta   104.94432
_cell_angle_gamma  90.00000
_cell_volume       928.38612
_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 0.35234 0.96700 0.08257 1.00000
  K2 K 0.14766 0.46700 0.41743 1.00000
  K3 K 0.64766 0.03300 0.91743 1.00000
  K4 K 0.85234 0.53300 0.58257 1.00000
  K5 K 0.35874 0.53387 0.08767 1.00000
  K6 K 0.14126 0.03387 0.41233 1.00000
  K7 K 0.64126 0.46613 0.91233 1.00000
  K8 K 0.85874 0.96613 0.58767 1.00000
  K9 K 0.94676 0.74470 0.12944 1.00000
  K10 K 0.55324 0.24470 0.37056 1.00000
  K11 K 0.05324 0.25530 0.87056 1.00000
  K12 K 0.44676 0.75530 0.62944 1.00000
  Bi1 Bi 0.62285 0.75594 0.31851 1.00000
  Bi2 Bi 0.87715 0.25594 0.18149 1.00000
  Bi3 Bi 0.37715 0.24406 0.68149 1.00000
  Bi4 Bi 0.12285 0.74406 0.81851 1.00000
  Au1 Au 0.75455 0.00288 0.25053 1.00000
  Au2 Au 0.74545 0.50288 0.24947 1.00000
  Au3 Au 0.24545 0.99712 0.74947 1.00000
  Au4 Au 0.25455 0.49712 0.75053 1.00000
  Au5 Au 0.29323 0.75146 0.31360 1.00000
  Au6 Au 0.20677 0.25146 0.18640 1.00000
  Au7 Au 0.70677 0.24854 0.68640 1.00000
  Au8 Au 0.79323 0.74854 0.81360 1.00000

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