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KRb14Au

Alexandria ALEX

Alex-ID: agm005753089 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
KRb14Au
Alex-ID
agm005753089
元素数
3
位点数
16
空间群
Amm2 (#38)
晶系
orthorhombic
体积
1,320.64
ų
晶胞参数 a
9.9609
Å
晶胞参数 b
9.9609
Å
晶胞参数 c
13.7203
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.04
°

组成

元素组成（原子分数）
组成信息
化学式
KRb14Au
K
1.00 · 6.3%
Rb
14.00 · 87.5%
Au
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.0271
eV/atom
形成能
-0.0158
eV/atom
校正后总能量
-18.1776
eV
原始总能量
-18.1776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0162
eV
费米能级态密度
13.4340
总磁矩
0.0000
μB

其他信息

原型 ID

ABC14_10_spg38

分解产物

Rb5Au3 K5Au3 Rb

计算时间

2023-07-18 19:31:41.530788

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: agm005753089).

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 agm005753089
data_agm005753089
_cell_length_a     9.96093
_cell_length_b     9.96093
_cell_length_c     13.72031
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.04338
_cell_volume       1320.64397
_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 0.13030 0.86970 0.50000 1.00000
  Rb1 Rb 0.10182 0.89818 0.00000 1.00000
  Rb2 Rb 0.57337 0.42663 0.00000 1.00000
  Rb3 Rb 0.13871 0.39021 0.50000 1.00000
  Rb4 Rb 0.04520 0.37502 0.00000 1.00000
  Rb5 Rb 0.60979 0.86129 0.50000 1.00000
  Rb6 Rb 0.62498 0.95480 0.00000 1.00000
  Rb7 Rb 0.45611 0.18620 0.67992 1.00000
  Rb8 Rb 0.45611 0.18620 0.32008 1.00000
  Rb9 Rb 0.81380 0.54389 0.67992 1.00000
  Rb10 Rb 0.81380 0.54389 0.32008 1.00000
  Rb11 Rb 0.33541 0.66459 0.76828 1.00000
  Rb12 Rb 0.33541 0.66459 0.23172 1.00000
  Rb13 Rb 0.90329 0.09671 0.71375 1.00000
  Rb14 Rb 0.90329 0.09671 0.28625 1.00000
  Au1 Au 0.75860 0.24140 0.50000 1.00000
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