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KRb6HgAu

Alexandria ALEX

Alex-ID: agm005102459 · 空间群: P4_2nm (#102)

Alexandria Database API

基础信息

化学式
KRb6HgAu
Alex-ID
agm005102459
元素数
4
位点数
18
空间群
P4_2nm (#102)
晶系
tetragonal
体积
1,281.24
ų
晶胞参数 a
9.7510
Å
晶胞参数 b
9.7510
Å
晶胞参数 c
13.4750
Å
α 角
90.00
°
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
KRb6HgAu
K
2.00 · 11.1%
Rb
12.00 · 66.7%
Hg
2.00 · 11.1%
Au
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0587
eV/atom
形成能
-0.0681
eV/atom
校正后总能量
-22.3178
eV
原始总能量
-22.3178
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
14.5258
总磁矩
0.0004
μB

其他信息

原型 ID

ABCD6_517_spg102

分解产物

Rb3Hg Rb5Au3 K5Au3 Rb

计算时间

2022-08-07 20:15:25.684621

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: agm005102459).

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 agm005102459
data_agm005102459
_cell_length_a     9.75104
_cell_length_b     9.75104
_cell_length_c     13.47504
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1281.24352
_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 0.50814 1.00000
  K2 K 0.00000 0.00000 0.00814 1.00000
  Rb1 Rb 0.16399 0.83601 0.49365 1.00000
  Rb2 Rb 0.83601 0.16399 0.49365 1.00000
  Rb3 Rb 0.33601 0.33601 0.99365 1.00000
  Rb4 Rb 0.66399 0.66399 0.99365 1.00000
  Rb5 Rb 0.24373 0.75627 0.18590 1.00000
  Rb6 Rb 0.75627 0.24373 0.18590 1.00000
  Rb7 Rb 0.25627 0.25627 0.68590 1.00000
  Rb8 Rb 0.74373 0.74373 0.68590 1.00000
  Rb9 Rb 0.74398 0.25602 0.81352 1.00000
  Rb10 Rb 0.25602 0.74398 0.81352 1.00000
  Rb11 Rb 0.75602 0.75602 0.31352 1.00000
  Rb12 Rb 0.24398 0.24398 0.31352 1.00000
  Hg1 Hg 0.50000 0.50000 0.23398 1.00000
  Hg2 Hg 0.00000 0.00000 0.73398 1.00000
  Au1 Au 0.50000 0.50000 0.77173 1.00000
  Au2 Au 0.00000 0.00000 0.27173 1.00000
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