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KAuF4

Alexandria ALEX

Alex-ID: agm005771590 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
KAuF4
Alex-ID
agm005771590
元素数
3
位点数
12
空间群
P2_1/c (#14)
晶系
monoclinic
体积
219.59
ų
晶胞参数 a
4.7164
Å
晶胞参数 b
6.2585
Å
晶胞参数 c
7.9446
Å
α 角
110.54
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
KAuF4
K
2.00 · 16.7%
Au
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0246
eV/atom
形成能
-2.0631
eV/atom
校正后总能量
-44.8806
eV
原始总能量
-44.8806
eV

电子结构

间接带隙
2.3734
eV
直接带隙
2.3823
eV
费米能级态密度
0.0000
总磁矩
0.1050
μB

其他信息

原型 ID

ABC4_2945_spg14

分解产物

KAuF4

计算时间

2023-07-28 07:56:20.454815

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: agm005771590).

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 agm005771590
data_agm005771590
_cell_length_a     4.71641
_cell_length_b     6.25846
_cell_length_c     7.94458
_cell_angle_alpha  110.54179
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       219.59310
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.50000 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  Au2 Au 0.50000 0.50000 0.50000 1.00000
  F1 F 0.97271 0.22320 0.87613 1.00000
  F2 F 0.47271 0.27680 0.62387 1.00000
  F3 F 0.02729 0.77680 0.12387 1.00000
  F4 F 0.52729 0.72320 0.37613 1.00000
  F5 F 0.67633 0.82758 0.86245 1.00000
  F6 F 0.17633 0.67242 0.63755 1.00000
  F7 F 0.32367 0.17242 0.13755 1.00000
  F8 F 0.82367 0.32758 0.36245 1.00000
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